REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIFAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TADKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.749 177.584 0.274 0.000 1.274 1 A CA 0.000 52.191 52.037 0.256 0.000 0.836 1 A CB 0.000 19.196 19.000 0.327 0.000 0.831 2 D N 0.270 120.758 120.400 0.146 0.000 2.360 2 D HA 0.145 4.918 4.640 0.222 0.000 0.210 2 D C 0.091 176.422 176.300 0.052 0.000 1.047 2 D CA 1.409 55.495 54.000 0.143 0.000 0.854 2 D CB 0.176 41.032 40.800 0.092 0.000 0.936 2 D HN 0.702 nan 8.370 nan 0.000 0.514 3 N N -1.348 117.189 118.700 -0.271 0.000 3.127 3 N HA 0.020 4.893 4.740 0.222 0.000 0.239 3 N C 0.003 174.960 175.510 -0.921 0.000 1.407 3 N CA -0.696 52.013 53.050 -0.567 0.000 0.891 3 N CB 1.009 39.391 38.487 -0.175 0.000 1.447 3 N HN -0.227 nan 8.380 nan 0.000 0.507 4 L N 0.424 121.152 121.223 -0.824 0.000 2.083 4 L HA 0.175 4.648 4.340 0.222 0.000 0.209 4 L C 2.100 178.979 176.870 0.014 0.000 1.083 4 L CA 2.523 57.133 54.840 -0.383 0.000 0.752 4 L CB -0.963 41.058 42.059 -0.063 0.000 0.899 4 L HN 0.863 nan 8.230 nan 0.000 0.433 5 A N -1.030 121.700 122.820 -0.149 0.000 1.873 5 A HA -0.235 4.218 4.320 0.222 0.000 0.215 5 A C 2.313 179.924 177.584 0.046 0.000 1.186 5 A CA 1.577 53.538 52.037 -0.128 0.000 0.616 5 A CB -0.699 17.997 19.000 -0.508 0.000 0.823 5 A HN 0.572 nan 8.150 nan 0.000 0.442 6 E N -1.072 119.134 120.200 0.011 0.000 2.058 6 E HA -0.243 4.240 4.350 0.222 0.000 0.194 6 E C 1.791 178.436 176.600 0.076 0.000 0.997 6 E CA 1.536 57.964 56.400 0.047 0.000 0.801 6 E CB -0.298 29.420 29.700 0.029 0.000 0.746 6 E HN 0.583 nan 8.360 nan 0.000 0.450 7 F N 1.048 120.973 119.950 -0.041 0.000 2.043 7 F HA -0.280 4.381 4.527 0.223 0.000 0.297 7 F C 2.165 177.945 175.800 -0.032 0.000 1.121 7 F CA 2.524 60.513 58.000 -0.019 0.000 1.199 7 F CB -0.434 38.565 39.000 -0.001 0.000 0.968 7 F HN 0.155 nan 8.300 nan 0.000 0.478 8 H N -0.757 118.363 119.070 0.085 0.000 2.423 8 H HA -0.080 4.609 4.556 0.222 0.000 0.297 8 H C 2.256 177.543 175.328 -0.069 0.000 1.075 8 H CA 1.848 57.892 56.048 -0.006 0.000 1.342 8 H CB -0.675 29.141 29.762 0.089 0.000 1.395 8 H HN 0.324 nan 8.280 nan 0.000 0.530 9 V N -0.994 118.973 119.914 0.088 0.000 3.141 9 V HA -0.149 4.104 4.120 0.222 0.000 0.265 9 V C 1.582 177.666 176.094 -0.017 0.000 1.126 9 V CA 1.008 63.336 62.300 0.046 0.000 1.141 9 V CB -0.357 31.506 31.823 0.066 0.000 0.743 9 V HN 0.339 nan 8.190 nan 0.000 0.492 10 Q N 1.385 121.134 119.800 -0.086 0.000 2.197 10 Q HA -0.125 4.348 4.340 0.222 0.000 0.207 10 Q C 1.155 177.095 176.000 -0.101 0.000 0.984 10 Q CA 1.892 57.626 55.803 -0.116 0.000 0.869 10 Q CB -0.186 28.423 28.738 -0.215 0.000 0.906 10 Q HN 0.725 nan 8.270 nan 0.000 0.426 11 N N -0.544 118.093 118.700 -0.104 0.000 2.241 11 N HA 0.151 5.024 4.740 0.222 0.000 0.238 11 N C -0.906 174.589 175.510 -0.025 0.000 1.244 11 N CA 0.165 53.173 53.050 -0.070 0.000 0.880 11 N CB 1.143 39.571 38.487 -0.099 0.000 1.179 11 N HN 0.208 nan 8.380 nan 0.000 0.513 12 Q N -0.116 119.686 119.800 0.003 0.000 2.462 12 Q HA 0.336 4.809 4.340 0.222 0.000 0.285 12 Q C -0.879 175.146 176.000 0.041 0.000 1.035 12 Q CA -0.789 55.032 55.803 0.031 0.000 0.799 12 Q CB 2.127 30.905 28.738 0.067 0.000 1.452 12 Q HN -0.030 nan 8.270 nan 0.000 0.404 13 E N 0.088 120.315 120.200 0.045 0.000 2.312 13 E HA 0.140 4.623 4.350 0.222 0.000 0.259 13 E C 0.557 177.206 176.600 0.081 0.000 1.122 13 E CA -0.150 56.281 56.400 0.052 0.000 0.922 13 E CB 0.941 30.667 29.700 0.043 0.000 1.109 13 E HN 0.742 nan 8.360 nan 0.000 0.442 14 C N 0.650 120.006 119.300 0.093 0.000 2.413 14 C HA -0.157 4.436 4.460 0.222 0.000 0.277 14 C C 1.719 176.827 174.990 0.197 0.000 1.265 14 C CA 1.112 60.223 59.018 0.155 0.000 1.752 14 C CB -0.959 26.840 27.740 0.099 0.000 1.998 14 C HN 0.781 nan 8.230 nan 0.000 0.489 15 D N 1.584 122.064 120.400 0.133 0.000 2.378 15 D HA -0.073 4.700 4.640 0.222 0.000 0.227 15 D C 1.686 178.061 176.300 0.125 0.000 1.012 15 D CA 1.143 55.229 54.000 0.143 0.000 0.905 15 D CB -0.610 40.249 40.800 0.099 0.000 0.895 15 D HN 0.602 nan 8.370 nan 0.000 0.532 16 S N -1.110 114.644 115.700 0.091 0.000 2.402 16 S HA -0.138 4.465 4.470 0.222 0.000 0.229 16 S C 1.941 176.559 174.600 0.029 0.000 1.021 16 S CA 0.708 58.940 58.200 0.052 0.000 0.974 16 S CB -0.647 62.576 63.200 0.039 0.000 0.800 16 S HN 0.428 nan 8.310 nan 0.000 0.484 17 C N 0.215 119.529 119.300 0.024 0.000 2.689 17 C HA 0.401 4.994 4.460 0.222 0.000 0.336 17 C C 1.084 176.058 174.990 -0.026 0.000 1.304 17 C CA -0.542 58.431 59.018 -0.075 0.000 1.860 17 C CB -0.671 26.936 27.740 -0.221 0.000 2.405 17 C HN 0.584 nan 8.230 nan 0.000 0.557 18 H N 1.306 120.466 119.070 0.151 0.000 2.495 18 H HA 0.280 4.969 4.556 0.222 0.000 0.350 18 H C 0.434 175.812 175.328 0.083 0.000 1.202 18 H CA 0.642 56.764 56.048 0.125 0.000 1.322 18 H CB 0.916 30.704 29.762 0.045 0.000 1.544 18 H HN 0.310 nan 8.280 nan 0.000 0.565 19 T N -0.822 113.666 114.554 -0.109 0.000 2.748 19 T HA 0.026 4.509 4.350 0.222 0.000 0.304 19 T C -1.578 173.046 174.700 -0.127 0.000 1.041 19 T CA -1.329 60.507 62.100 -0.440 0.000 1.033 19 T CB 0.397 68.936 68.868 -0.548 0.000 0.995 19 T HN 0.284 nan 8.240 nan 0.000 0.536 20 P HA -0.097 nan 4.420 nan 0.000 0.216 20 P C 1.009 178.279 177.300 -0.050 0.000 1.150 20 P CA 1.297 64.366 63.100 -0.051 0.000 0.843 20 P CB -0.079 31.595 31.700 -0.044 0.000 0.787 21 D N -2.705 117.653 120.400 -0.070 0.000 2.354 21 D HA 0.096 4.869 4.640 0.222 0.000 0.209 21 D C 1.521 177.783 176.300 -0.064 0.000 1.015 21 D CA 0.830 54.795 54.000 -0.058 0.000 0.867 21 D CB -0.809 39.959 40.800 -0.054 0.000 0.933 21 D HN 0.227 nan 8.370 nan 0.000 0.520 22 G N -0.068 108.691 108.800 -0.067 0.000 2.225 22 G HA2 -0.275 3.818 3.960 0.222 0.000 0.254 22 G HA3 -0.275 3.818 3.960 0.222 0.000 0.254 22 G C 0.051 174.909 174.900 -0.070 0.000 0.988 22 G CA 0.133 45.175 45.100 -0.096 0.000 0.625 22 G HN 0.411 nan 8.290 nan 0.000 0.527 23 E N 0.880 121.054 120.200 -0.043 0.000 2.398 23 E HA 0.376 4.859 4.350 0.222 0.000 0.263 23 E C 0.935 177.553 176.600 0.030 0.000 1.046 23 E CA -0.380 56.013 56.400 -0.012 0.000 0.908 23 E CB 0.969 30.658 29.700 -0.018 0.000 0.963 23 E HN 0.452 nan 8.360 nan 0.000 0.431 24 L N 2.303 123.562 121.223 0.060 0.000 2.499 24 L HA -0.095 4.378 4.340 0.222 0.000 0.273 24 L C 2.003 178.890 176.870 0.028 0.000 1.195 24 L CA -0.060 54.820 54.840 0.067 0.000 0.882 24 L CB 0.275 42.372 42.059 0.063 0.000 1.133 24 L HN 0.671 nan 8.230 nan 0.000 0.483 25 S N 2.458 118.171 115.700 0.021 0.000 2.365 25 S HA -0.160 4.443 4.470 0.222 0.000 0.225 25 S C 0.544 175.163 174.600 0.032 0.000 1.039 25 S CA 1.422 59.633 58.200 0.019 0.000 1.033 25 S CB -0.385 62.860 63.200 0.076 0.000 0.887 25 S HN 0.931 nan 8.310 nan 0.000 0.447 26 N N -1.064 117.662 118.700 0.043 0.000 3.387 26 N HA 0.270 5.144 4.740 0.222 0.000 0.294 26 N C -1.034 174.530 175.510 0.089 0.000 1.519 26 N CA -0.279 52.802 53.050 0.052 0.000 0.875 26 N CB -0.255 38.264 38.487 0.053 0.000 1.657 26 N HN -0.140 nan 8.380 nan 0.000 0.527 27 D N -0.556 119.921 120.400 0.129 0.000 2.347 27 D HA 0.041 4.814 4.640 0.222 0.000 0.215 27 D C 0.375 176.813 176.300 0.230 0.000 0.976 27 D CA 0.838 54.981 54.000 0.239 0.000 0.884 27 D CB -0.045 40.885 40.800 0.217 0.000 0.915 27 D HN 0.469 nan 8.370 nan 0.000 0.526 28 S N 0.088 115.868 115.700 0.133 0.000 2.558 28 S HA 0.090 4.693 4.470 0.222 0.000 0.217 28 S C 1.137 175.765 174.600 0.047 0.000 0.975 28 S CA -0.159 58.105 58.200 0.106 0.000 0.912 28 S CB 0.334 63.590 63.200 0.093 0.000 0.776 28 S HN 0.297 nan 8.310 nan 0.000 0.526 29 L N 1.739 122.963 121.223 0.001 0.000 3.660 29 L HA -0.259 4.214 4.340 0.222 0.000 0.440 29 L C 1.186 178.057 176.870 0.002 0.000 1.262 29 L CA 0.035 54.840 54.840 -0.059 0.000 0.837 29 L CB -2.384 39.560 42.059 -0.192 0.000 1.689 29 L HN 0.260 nan 8.230 nan 0.000 0.890 30 T N -1.567 113.016 114.554 0.047 0.000 2.674 30 T HA -0.237 4.246 4.350 0.222 0.000 0.265 30 T C 1.434 176.169 174.700 0.058 0.000 1.039 30 T CA 2.049 64.184 62.100 0.058 0.000 1.150 30 T CB -0.169 68.745 68.868 0.077 0.000 0.864 30 T HN 0.616 nan 8.240 nan 0.000 0.427 31 Y N 1.990 122.278 120.300 -0.021 0.000 2.181 31 Y HA -0.172 4.511 4.550 0.222 0.000 0.288 31 Y C 2.343 178.211 175.900 -0.053 0.000 1.146 31 Y CA 1.608 59.692 58.100 -0.026 0.000 1.164 31 Y CB -0.115 38.335 38.460 -0.016 0.000 0.982 31 Y HN 0.195 nan 8.280 nan 0.000 0.515 32 E N 0.291 120.556 120.200 0.109 0.000 2.051 32 E HA -0.211 4.272 4.350 0.222 0.000 0.192 32 E C 1.924 178.459 176.600 -0.109 0.000 0.991 32 E CA 1.566 57.947 56.400 -0.032 0.000 0.799 32 E CB -0.369 29.279 29.700 -0.086 0.000 0.748 32 E HN 0.482 nan 8.360 nan 0.000 0.449 33 N N -0.089 118.563 118.700 -0.080 0.000 2.188 33 N HA -0.097 4.776 4.740 0.222 0.000 0.184 33 N C 1.631 177.088 175.510 -0.088 0.000 1.018 33 N CA 1.477 54.486 53.050 -0.068 0.000 0.858 33 N CB -0.187 38.283 38.487 -0.029 0.000 0.989 33 N HN 0.186 nan 8.380 nan 0.000 0.426 34 T N 1.974 116.451 114.554 -0.128 0.000 2.759 34 T HA -0.120 4.363 4.350 0.222 0.000 0.269 34 T C 1.845 176.429 174.700 -0.193 0.000 1.042 34 T CA 1.065 63.067 62.100 -0.164 0.000 1.140 34 T CB -0.054 68.676 68.868 -0.230 0.000 0.864 34 T HN 0.243 nan 8.240 nan 0.000 0.455 35 Q N 0.653 120.301 119.800 -0.252 0.000 2.046 35 Q HA -0.043 4.431 4.340 0.222 0.000 0.200 35 Q C 2.828 178.767 176.000 -0.102 0.000 0.975 35 Q CA 1.118 56.804 55.803 -0.195 0.000 0.836 35 Q CB -1.436 27.184 28.738 -0.197 0.000 0.896 35 Q HN 0.606 nan 8.270 nan 0.000 0.428 36 C N 0.251 119.505 119.300 -0.077 0.000 2.398 36 C HA -0.101 4.492 4.460 0.222 0.000 0.276 36 C C 2.879 177.898 174.990 0.048 0.000 1.222 36 C CA 0.649 59.670 59.018 0.006 0.000 1.746 36 C CB -1.267 26.453 27.740 -0.034 0.000 2.039 36 C HN 0.250 nan 8.230 nan 0.000 0.470 37 V N 2.116 122.021 119.914 -0.014 0.000 2.427 37 V HA -0.177 4.076 4.120 0.222 0.000 0.248 37 V C 2.695 178.774 176.094 -0.025 0.000 1.051 37 V CA 2.405 64.699 62.300 -0.010 0.000 1.048 37 V CB -0.873 30.934 31.823 -0.027 0.000 0.666 37 V HN 0.784 nan 8.190 nan 0.000 0.456 38 S N -0.932 114.735 115.700 -0.056 0.000 2.399 38 S HA -0.232 4.371 4.470 0.222 0.000 0.231 38 S C 1.903 176.462 174.600 -0.069 0.000 1.022 38 S CA 1.784 59.946 58.200 -0.064 0.000 0.983 38 S CB -0.930 62.221 63.200 -0.080 0.000 0.803 38 S HN 0.595 nan 8.310 nan 0.000 0.480 39 C N 0.645 119.893 119.300 -0.087 0.000 2.518 39 C HA 0.273 4.866 4.460 0.222 0.000 0.283 39 C C 2.458 177.301 174.990 -0.245 0.000 1.351 39 C CA 0.062 58.975 59.018 -0.176 0.000 1.745 39 C CB -1.186 26.404 27.740 -0.250 0.000 2.107 39 C HN 0.652 nan 8.230 nan 0.000 0.502 40 H N 0.446 119.489 119.070 -0.045 0.000 2.563 40 H HA 0.290 4.980 4.556 0.222 0.000 0.264 40 H C 1.424 176.709 175.328 -0.070 0.000 0.957 40 H CA 1.242 57.255 56.048 -0.059 0.000 1.173 40 H CB 0.087 29.800 29.762 -0.082 0.000 1.420 40 H HN 0.587 nan 8.280 nan 0.000 0.551 41 G N 0.980 109.801 108.800 0.034 0.000 2.712 41 G HA2 -0.252 3.842 3.960 0.222 0.000 0.683 41 G HA3 -0.252 3.842 3.960 0.222 0.000 0.683 41 G C 0.354 175.252 174.900 -0.004 0.000 1.320 41 G CA -0.267 44.833 45.100 0.000 0.000 0.847 41 G HN 0.399 nan 8.290 nan 0.000 0.553 42 T N -1.565 112.981 114.554 -0.013 0.000 2.667 42 T HA 0.412 4.896 4.350 0.222 0.000 0.305 42 T C 1.844 176.530 174.700 -0.024 0.000 1.022 42 T CA 0.641 62.734 62.100 -0.012 0.000 0.995 42 T CB 0.741 69.606 68.868 -0.005 0.000 1.026 42 T HN 1.573 nan 8.240 nan 0.000 0.527 43 L N 1.115 122.333 121.223 -0.008 0.000 2.042 43 L HA 0.087 4.560 4.340 0.222 0.000 0.210 43 L C 2.822 179.692 176.870 -0.001 0.000 1.076 43 L CA 2.326 57.167 54.840 0.002 0.000 0.749 43 L CB -1.482 40.599 42.059 0.036 0.000 0.893 43 L HN 0.931 nan 8.230 nan 0.000 0.432 44 A N -1.167 121.654 122.820 0.001 0.000 1.969 44 A HA -0.188 4.265 4.320 0.222 0.000 0.218 44 A C 2.146 179.721 177.584 -0.015 0.000 1.169 44 A CA 1.627 53.665 52.037 0.001 0.000 0.635 44 A CB -0.484 18.518 19.000 0.003 0.000 0.810 44 A HN 0.591 nan 8.150 nan 0.000 0.445 45 E N -0.340 119.845 120.200 -0.026 0.000 2.072 45 E HA -0.091 4.392 4.350 0.222 0.000 0.190 45 E C 1.912 178.476 176.600 -0.060 0.000 0.982 45 E CA 1.154 57.533 56.400 -0.034 0.000 0.803 45 E CB -0.227 29.456 29.700 -0.027 0.000 0.755 45 E HN 0.380 nan 8.360 nan 0.000 0.453 46 V N 1.545 121.396 119.914 -0.104 0.000 2.490 46 V HA -0.260 3.993 4.120 0.222 0.000 0.250 46 V C 2.310 178.296 176.094 -0.181 0.000 1.061 46 V CA 1.738 63.910 62.300 -0.214 0.000 1.064 46 V CB -0.708 30.843 31.823 -0.454 0.000 0.670 46 V HN 0.307 nan 8.190 nan 0.000 0.461 47 A N -0.537 122.244 122.820 -0.065 0.000 2.019 47 A HA -0.175 4.279 4.320 0.222 0.000 0.219 47 A C 2.143 179.726 177.584 -0.001 0.000 1.164 47 A CA 1.292 53.356 52.037 0.045 0.000 0.644 47 A CB -0.365 18.677 19.000 0.070 0.000 0.805 47 A HN 0.503 nan 8.150 nan 0.000 0.449 48 E N -0.191 119.992 120.200 -0.029 0.000 2.209 48 E HA -0.150 4.333 4.350 0.222 0.000 0.196 48 E C 1.923 178.494 176.600 -0.050 0.000 0.993 48 E CA 1.719 58.096 56.400 -0.038 0.000 0.819 48 E CB -0.488 29.190 29.700 -0.036 0.000 0.745 48 E HN 0.828 nan 8.360 nan 0.000 0.477 49 T N -2.501 112.022 114.554 -0.051 0.000 3.069 49 T HA 0.058 4.542 4.350 0.222 0.000 0.252 49 T C 1.146 175.811 174.700 -0.058 0.000 1.053 49 T CA 0.611 62.678 62.100 -0.055 0.000 0.964 49 T CB 0.019 68.857 68.868 -0.051 0.000 1.005 49 T HN 0.043 nan 8.240 nan 0.000 0.532 50 T N -0.828 113.703 114.554 -0.039 0.000 3.487 50 T HA 0.388 4.871 4.350 0.222 0.000 0.287 50 T C -0.099 174.513 174.700 -0.147 0.000 1.004 50 T CA -0.842 61.230 62.100 -0.047 0.000 0.977 50 T CB -0.132 68.833 68.868 0.161 0.000 1.180 50 T HN 0.259 nan 8.240 nan 0.000 0.490 51 K N 1.836 122.117 120.400 -0.197 0.000 2.295 51 K HA 0.352 4.805 4.320 0.222 0.000 0.270 51 K C -0.145 176.201 176.600 -0.424 0.000 1.011 51 K CA -0.348 55.810 56.287 -0.216 0.000 0.953 51 K CB 0.455 32.861 32.500 -0.155 0.000 0.956 51 K HN 0.494 nan 8.250 nan 0.000 0.477 52 H N 0.645 119.519 119.070 -0.327 0.000 2.928 52 H HA 0.027 4.717 4.556 0.223 0.000 0.371 52 H C 0.538 175.629 175.328 -0.395 0.000 1.186 52 H CA -0.577 55.202 56.048 -0.448 0.000 1.134 52 H CB 2.042 31.281 29.762 -0.873 0.000 1.824 52 H HN 0.767 nan 8.280 nan 0.000 0.554 53 E N 0.360 120.413 120.200 -0.245 0.000 2.049 53 E HA -0.213 4.270 4.350 0.222 0.000 0.198 53 E C 0.446 176.722 176.600 -0.541 0.000 1.007 53 E CA 1.610 57.749 56.400 -0.435 0.000 0.809 53 E CB 0.216 29.567 29.700 -0.582 0.000 0.749 53 E HN 0.500 nan 8.360 nan 0.000 0.450 54 H N -2.233 116.821 119.070 -0.026 0.000 2.672 54 H HA 0.165 4.855 4.556 0.223 0.000 0.277 54 H C -0.732 174.616 175.328 0.034 0.000 1.074 54 H CA 0.288 56.356 56.048 0.032 0.000 1.173 54 H CB 0.260 30.083 29.762 0.101 0.000 1.558 54 H HN 0.225 nan 8.280 nan 0.000 0.539 55 Y N -1.443 118.763 120.300 -0.156 0.000 2.656 55 Y HA 0.475 5.160 4.550 0.225 0.000 0.334 55 Y C -1.593 174.199 175.900 -0.180 0.000 1.179 55 Y CA -1.407 56.465 58.100 -0.379 0.000 1.050 55 Y CB 1.375 39.188 38.460 -1.080 0.000 1.308 55 Y HN -0.092 nan 8.280 nan 0.000 0.456 56 N N 0.678 119.350 118.700 -0.046 0.000 2.697 56 N HA 0.488 5.361 4.740 0.222 0.000 0.271 56 N C 0.043 175.577 175.510 0.040 0.000 1.149 56 N CA 0.160 53.236 53.050 0.043 0.000 0.939 56 N CB 1.939 40.422 38.487 -0.008 0.000 1.534 56 N HN 1.040 nan 8.380 nan 0.000 0.556 57 A N 2.066 124.912 122.820 0.042 0.000 1.958 57 A HA -0.209 4.244 4.320 0.222 0.000 0.221 57 A C 1.071 178.355 177.584 -0.500 0.000 1.178 57 A CA 1.621 53.430 52.037 -0.380 0.000 0.642 57 A CB -0.687 17.773 19.000 -0.901 0.000 0.816 57 A HN 0.861 nan 8.150 nan 0.000 0.453 58 H N -1.564 117.470 119.070 -0.060 0.000 2.526 58 H HA 0.575 5.265 4.556 0.223 0.000 0.274 58 H C 0.288 175.584 175.328 -0.052 0.000 0.999 58 H CA 0.422 56.436 56.048 -0.057 0.000 1.157 58 H CB 0.230 29.970 29.762 -0.038 0.000 1.407 58 H HN 0.480 nan 8.280 nan 0.000 0.568 59 A N 1.033 123.853 122.820 -0.000 0.000 2.768 59 A HA 0.497 4.950 4.320 0.222 0.000 0.299 59 A C -0.126 177.429 177.584 -0.049 0.000 1.171 59 A CA -0.540 51.493 52.037 -0.007 0.000 0.759 59 A CB 0.379 19.385 19.000 0.010 0.000 1.267 59 A HN 0.277 nan 8.150 nan 0.000 0.421 60 S N 0.813 116.455 115.700 -0.097 0.000 2.837 60 S HA 0.549 5.152 4.470 0.222 0.000 0.314 60 S C 0.768 175.329 174.600 -0.064 0.000 1.098 60 S CA 0.172 58.277 58.200 -0.160 0.000 0.903 60 S CB 0.271 63.211 63.200 -0.435 0.000 1.310 60 S HN 0.993 nan 8.310 nan 0.000 0.581 61 H N -0.918 118.182 119.070 0.051 0.000 2.551 61 H HA 0.403 5.095 4.556 0.225 0.000 0.266 61 H C -0.309 175.176 175.328 0.262 0.000 0.977 61 H CA -0.266 55.864 56.048 0.137 0.000 1.163 61 H CB -0.486 29.366 29.762 0.149 0.000 1.381 61 H HN 0.263 nan 8.280 nan 0.000 0.581 62 F N 3.939 123.793 119.950 -0.160 0.000 2.543 62 F HA 0.203 4.861 4.527 0.218 0.000 0.375 62 F C -1.575 174.186 175.800 -0.065 0.000 1.075 62 F CA -3.527 54.419 58.000 -0.089 0.000 1.225 62 F CB 0.284 39.196 39.000 -0.147 0.000 1.099 62 F HN 0.202 nan 8.300 nan 0.000 0.561 63 P HA 0.463 nan 4.420 nan 0.000 0.279 63 P C 0.162 177.354 177.300 -0.179 0.000 1.276 63 P CA 0.010 63.090 63.100 -0.033 0.000 0.801 63 P CB 1.236 32.906 31.700 -0.051 0.000 1.127 64 G N 0.095 108.705 108.800 -0.316 0.000 2.693 64 G HA2 -0.151 3.942 3.960 0.222 0.000 0.226 64 G HA3 -0.151 3.942 3.960 0.222 0.000 0.226 64 G C -0.902 173.768 174.900 -0.384 0.000 1.354 64 G CA -0.439 44.208 45.100 -0.753 0.000 0.873 64 G HN 0.640 nan 8.290 nan 0.000 0.562 65 E N -0.749 119.237 120.200 -0.357 0.000 2.028 65 E HA 0.496 4.979 4.350 0.222 0.000 0.266 65 E C 0.347 176.913 176.600 -0.057 0.000 0.962 65 E CA -0.294 56.053 56.400 -0.087 0.000 0.784 65 E CB 1.403 31.127 29.700 0.040 0.000 1.114 65 E HN 1.043 nan 8.360 nan 0.000 0.414 66 V N 2.392 122.288 119.914 -0.029 0.000 2.421 66 V HA 0.330 4.583 4.120 0.222 0.000 0.271 66 V C 0.977 177.086 176.094 0.025 0.000 1.031 66 V CA -0.225 62.077 62.300 0.003 0.000 1.032 66 V CB 0.133 31.979 31.823 0.038 0.000 1.009 66 V HN 0.900 nan 8.190 nan 0.000 0.477 67 A N 4.683 127.520 122.820 0.029 0.000 2.483 67 A HA 0.086 4.539 4.320 0.222 0.000 0.238 67 A C 1.432 179.054 177.584 0.064 0.000 1.070 67 A CA 0.016 52.078 52.037 0.041 0.000 0.770 67 A CB 0.044 19.070 19.000 0.043 0.000 1.008 67 A HN 1.036 nan 8.150 nan 0.000 0.497 68 C N 0.593 119.932 119.300 0.065 0.000 2.425 68 C HA -0.094 4.500 4.460 0.222 0.000 0.277 68 C C 2.743 177.827 174.990 0.157 0.000 1.280 68 C CA 1.365 60.455 59.018 0.121 0.000 1.744 68 C CB -1.721 26.051 27.740 0.053 0.000 1.989 68 C HN 0.975 nan 8.230 nan 0.000 0.491 69 T N -0.803 113.805 114.554 0.090 0.000 3.113 69 T HA -0.071 4.412 4.350 0.222 0.000 0.263 69 T C 1.535 176.312 174.700 0.128 0.000 1.143 69 T CA 1.346 63.505 62.100 0.098 0.000 1.090 69 T CB -0.476 68.406 68.868 0.023 0.000 0.922 69 T HN 0.489 nan 8.240 nan 0.000 0.521 70 S N 0.524 116.292 115.700 0.113 0.000 2.387 70 S HA -0.113 4.490 4.470 0.222 0.000 0.230 70 S C 1.944 176.631 174.600 0.145 0.000 1.035 70 S CA 1.412 59.684 58.200 0.120 0.000 1.014 70 S CB -0.464 62.773 63.200 0.061 0.000 0.836 70 S HN 0.781 nan 8.310 nan 0.000 0.466 71 C N -1.012 118.335 119.300 0.078 0.000 3.294 71 C HA 0.273 4.866 4.460 0.222 0.000 0.441 71 C C 0.422 175.343 174.990 -0.116 0.000 1.364 71 C CA -0.620 58.386 59.018 -0.020 0.000 2.059 71 C CB -0.339 27.301 27.740 -0.166 0.000 2.925 71 C HN 0.518 nan 8.230 nan 0.000 0.633 72 H N 1.721 120.835 119.070 0.073 0.000 2.685 72 H HA 0.388 5.078 4.556 0.223 0.000 0.286 72 H C -0.160 175.201 175.328 0.054 0.000 1.102 72 H CA 0.263 56.350 56.048 0.064 0.000 1.254 72 H CB 1.009 30.792 29.762 0.036 0.000 1.397 72 H HN 0.261 nan 8.280 nan 0.000 0.473 73 S N 1.099 116.896 115.700 0.162 0.000 2.652 73 S HA 0.371 4.974 4.470 0.222 0.000 0.270 73 S C 1.284 175.919 174.600 0.057 0.000 1.243 73 S CA -0.214 58.058 58.200 0.120 0.000 0.999 73 S CB 1.860 65.144 63.200 0.140 0.000 0.973 73 S HN 0.784 nan 8.310 nan 0.000 0.544 74 A N 0.783 123.594 122.820 -0.014 0.000 1.887 74 A HA 0.084 4.537 4.320 0.222 0.000 0.210 74 A C 1.312 178.726 177.584 -0.283 0.000 1.221 74 A CA 0.449 52.365 52.037 -0.203 0.000 0.635 74 A CB -0.539 18.240 19.000 -0.367 0.000 0.881 74 A HN 0.866 nan 8.150 nan 0.000 0.456 75 H N 0.487 119.584 119.070 0.045 0.000 2.526 75 H HA 0.181 4.870 4.556 0.222 0.000 0.274 75 H C -0.356 174.994 175.328 0.037 0.000 0.999 75 H CA 0.889 56.961 56.048 0.040 0.000 1.157 75 H CB 0.140 29.939 29.762 0.061 0.000 1.407 75 H HN 0.801 nan 8.280 nan 0.000 0.568 76 E N 0.031 120.298 120.200 0.113 0.000 2.430 76 E HA 0.363 4.846 4.350 0.222 0.000 0.279 76 E C -1.008 175.642 176.600 0.085 0.000 1.003 76 E CA -1.055 55.401 56.400 0.093 0.000 0.801 76 E CB 1.879 31.638 29.700 0.099 0.000 1.313 76 E HN -0.119 nan 8.360 nan 0.000 0.459 77 K N 0.704 121.160 120.400 0.094 0.000 2.319 77 K HA 0.311 4.764 4.320 0.222 0.000 0.265 77 K C -0.273 176.386 176.600 0.097 0.000 1.000 77 K CA 0.266 56.626 56.287 0.121 0.000 0.943 77 K CB 0.813 33.384 32.500 0.118 0.000 0.950 77 K HN 0.664 nan 8.250 nan 0.000 0.485 78 S N 1.073 116.834 115.700 0.103 0.000 2.685 78 S HA 0.571 5.174 4.470 0.222 0.000 0.282 78 S C -0.674 173.969 174.600 0.072 0.000 1.159 78 S CA -1.178 57.069 58.200 0.078 0.000 0.833 78 S CB 1.115 64.371 63.200 0.093 0.000 1.151 78 S HN 0.435 nan 8.310 nan 0.000 0.485 79 M N 1.401 121.054 119.600 0.088 0.000 2.472 79 M HA 0.494 5.107 4.480 0.222 0.000 0.331 79 M C -1.013 175.422 176.300 0.225 0.000 1.170 79 M CA -0.966 54.433 55.300 0.165 0.000 1.009 79 M CB 1.817 34.510 32.600 0.155 0.000 1.672 79 M HN 0.469 nan 8.290 nan 0.000 0.453 80 V N 2.404 122.455 119.914 0.229 0.000 2.432 80 V HA -0.007 4.246 4.120 0.222 0.000 0.271 80 V C 0.543 176.779 176.094 0.236 0.000 1.046 80 V CA -0.065 62.314 62.300 0.131 0.000 0.945 80 V CB 0.257 32.105 31.823 0.042 0.000 0.992 80 V HN 0.799 nan 8.190 nan 0.000 0.471 81 Y N 3.718 124.074 120.300 0.094 0.000 2.165 81 Y HA -0.265 4.418 4.550 0.221 0.000 0.286 81 Y C 2.389 178.165 175.900 -0.207 0.000 1.155 81 Y CA 2.406 60.505 58.100 -0.002 0.000 1.164 81 Y CB 0.009 38.544 38.460 0.125 0.000 0.978 81 Y HN 0.701 nan 8.280 nan 0.000 0.513 82 C N 0.265 119.607 119.300 0.071 0.000 2.401 82 C HA -0.206 4.387 4.460 0.222 0.000 0.286 82 C C 1.935 176.917 174.990 -0.013 0.000 1.332 82 C CA 0.992 60.072 59.018 0.102 0.000 1.795 82 C CB -1.148 26.796 27.740 0.339 0.000 1.922 82 C HN 0.533 nan 8.230 nan 0.000 0.520 83 D N 1.200 121.537 120.400 -0.105 0.000 2.371 83 D HA -0.050 4.723 4.640 0.222 0.000 0.221 83 D C 2.160 178.149 176.300 -0.519 0.000 0.986 83 D CA 1.277 55.186 54.000 -0.151 0.000 0.899 83 D CB -0.261 40.578 40.800 0.065 0.000 0.902 83 D HN 0.694 nan 8.370 nan 0.000 0.530 84 S N -1.515 113.562 115.700 -1.038 0.000 2.481 84 S HA -0.070 4.533 4.470 0.222 0.000 0.231 84 S C 1.808 176.063 174.600 -0.575 0.000 0.996 84 S CA 0.318 57.778 58.200 -1.234 0.000 0.942 84 S CB -0.107 62.109 63.200 -1.640 0.000 0.768 84 S HN 0.283 nan 8.310 nan 0.000 0.520 85 C N -0.223 118.802 119.300 -0.458 0.000 3.276 85 C HA 0.462 5.055 4.460 0.222 0.000 0.512 85 C C 0.669 175.357 174.990 -0.503 0.000 1.376 85 C CA -0.437 58.316 59.018 -0.441 0.000 2.319 85 C CB -0.375 27.062 27.740 -0.506 0.000 3.330 85 C HN 0.571 nan 8.230 nan 0.000 0.596 86 H N -0.135 118.762 119.070 -0.289 0.000 2.754 86 H HA 0.438 5.129 4.556 0.225 0.000 0.352 86 H C -0.597 174.454 175.328 -0.461 0.000 1.213 86 H CA -0.120 55.637 56.048 -0.485 0.000 1.244 86 H CB 1.454 30.720 29.762 -0.828 0.000 1.843 86 H HN -0.065 nan 8.280 nan 0.000 0.587 87 S N 1.407 116.835 115.700 -0.453 0.000 2.139 87 S HA 0.263 4.866 4.470 0.222 0.000 0.183 87 S C -0.363 173.954 174.600 -0.471 0.000 1.473 87 S CA -0.499 57.498 58.200 -0.339 0.000 1.263 87 S CB -0.559 62.509 63.200 -0.220 0.000 1.170 87 S HN 0.276 nan 8.310 nan 0.000 0.430 88 F N 1.586 121.228 119.950 -0.513 0.000 2.406 88 F HA 0.208 4.870 4.527 0.226 0.000 0.327 88 F C 1.093 176.424 175.800 -0.782 0.000 1.153 88 F CA -0.717 56.687 58.000 -0.994 0.000 1.218 88 F CB 0.468 38.388 39.000 -1.800 0.000 1.215 88 F HN 0.172 nan 8.300 nan 0.000 0.570 89 D N 2.340 122.470 120.400 -0.450 0.000 2.402 89 D HA 0.206 4.979 4.640 0.222 0.000 0.235 89 D C -1.079 175.173 176.300 -0.081 0.000 1.226 89 D CA 0.376 54.283 54.000 -0.155 0.000 0.918 89 D CB -0.404 40.382 40.800 -0.023 0.000 1.043 89 D HN 0.238 nan 8.370 nan 0.000 0.506 90 F N 1.966 121.965 119.950 0.082 0.000 2.556 90 F HA 0.415 5.074 4.527 0.221 0.000 0.327 90 F C 1.127 176.973 175.800 0.077 0.000 1.059 90 F CA -1.159 56.901 58.000 0.099 0.000 0.953 90 F CB 1.815 40.865 39.000 0.082 0.000 1.227 90 F HN 0.203 nan 8.300 nan 0.000 0.478 91 N N 3.180 122.065 118.700 0.307 0.000 2.672 91 N HA 0.150 5.024 4.740 0.222 0.000 0.295 91 N C -1.093 174.457 175.510 0.067 0.000 1.924 91 N CA -0.120 53.018 53.050 0.147 0.000 0.851 91 N CB 0.785 39.345 38.487 0.122 0.000 1.281 91 N HN 0.594 nan 8.380 nan 0.000 0.494 92 M N 1.807 121.427 119.600 0.033 0.000 2.219 92 M HA 0.286 4.899 4.480 0.222 0.000 0.353 92 M C -2.194 174.074 176.300 -0.053 0.000 1.304 92 M CA -0.774 54.513 55.300 -0.022 0.000 1.115 92 M CB 0.595 33.137 32.600 -0.096 0.000 1.664 92 M HN -0.010 nan 8.290 nan 0.000 0.459 93 P HA -0.012 nan 4.420 nan 0.000 0.266 93 P C -1.221 175.916 177.300 -0.271 0.000 1.195 93 P CA 0.431 63.307 63.100 -0.373 0.000 0.768 93 P CB 0.019 31.434 31.700 -0.475 0.000 0.838 94 Y N -1.584 118.731 120.300 0.024 0.000 3.929 94 Y HA -0.230 4.453 4.550 0.222 0.000 0.225 94 Y C 0.970 176.894 175.900 0.040 0.000 1.200 94 Y CA 0.314 58.437 58.100 0.038 0.000 1.791 94 Y CB -2.602 35.889 38.460 0.051 0.000 1.561 94 Y HN 0.443 nan 8.280 nan 0.000 0.657 95 A N 1.003 123.869 122.820 0.076 0.000 2.313 95 A HA 0.703 5.156 4.320 0.222 0.000 0.261 95 A C 0.628 178.258 177.584 0.076 0.000 1.090 95 A CA 0.192 52.272 52.037 0.071 0.000 0.807 95 A CB 0.732 19.761 19.000 0.049 0.000 1.055 95 A HN 0.420 nan 8.150 nan 0.000 0.492 96 K N 0.225 120.668 120.400 0.071 0.000 2.512 96 K HA 0.529 4.983 4.320 0.222 0.000 0.263 96 K C -0.868 175.771 176.600 0.066 0.000 0.966 96 K CA -0.936 55.385 56.287 0.057 0.000 0.851 96 K CB 1.526 34.048 32.500 0.037 0.000 1.395 96 K HN 0.536 nan 8.250 nan 0.000 0.440 97 K N 1.851 122.285 120.400 0.057 0.000 2.436 97 K HA -0.030 4.423 4.320 0.222 0.000 0.275 97 K C -0.528 176.122 176.600 0.083 0.000 0.999 97 K CA -0.597 55.742 56.287 0.086 0.000 0.980 97 K CB 0.519 33.057 32.500 0.063 0.000 0.919 97 K HN 0.647 nan 8.250 nan 0.000 0.484 98 W N 6.688 127.989 121.300 0.002 0.000 2.347 98 W HA 0.124 4.920 4.660 0.226 0.000 0.333 98 W C -1.478 175.029 176.519 -0.021 0.000 1.383 98 W CA -0.099 57.236 57.345 -0.016 0.000 1.283 98 W CB 0.189 29.628 29.460 -0.035 0.000 1.253 98 W HN 0.413 nan 8.180 nan 0.000 0.563 99 L N 7.228 127.921 121.223 -0.883 0.000 2.580 99 L HA 0.342 4.815 4.340 0.222 0.000 0.266 99 L C -1.219 175.202 176.870 -0.748 0.000 0.955 99 L CA -0.648 53.849 54.840 -0.571 0.000 0.886 99 L CB 1.477 43.384 42.059 -0.253 0.000 1.263 99 L HN 0.452 nan 8.230 nan 0.000 0.406 100 R N 2.803 123.014 120.500 -0.482 0.000 2.207 100 R HA 0.598 5.071 4.340 0.222 0.000 0.334 100 R C -1.276 174.936 176.300 -0.147 0.000 1.013 100 R CA -0.044 55.881 56.100 -0.291 0.000 0.858 100 R CB 0.648 30.958 30.300 0.018 0.000 1.094 100 R HN 0.631 nan 8.270 nan 0.000 0.457 101 D N 2.567 122.880 120.400 -0.145 0.000 2.429 101 D HA 0.100 4.873 4.640 0.222 0.000 0.255 101 D C -1.424 174.837 176.300 -0.065 0.000 1.257 101 D CA -0.245 53.704 54.000 -0.085 0.000 0.890 101 D CB 0.526 41.271 40.800 -0.091 0.000 1.267 101 D HN 0.618 nan 8.370 nan 0.000 0.521 102 E N 2.731 122.908 120.200 -0.039 0.000 2.133 102 E HA 0.460 4.943 4.350 0.222 0.000 0.274 102 E C -2.136 174.453 176.600 -0.019 0.000 0.930 102 E CA -2.068 54.315 56.400 -0.029 0.000 0.770 102 E CB 1.013 30.706 29.700 -0.011 0.000 1.104 102 E HN 0.127 nan 8.360 nan 0.000 0.403 103 P HA -0.001 nan 4.420 nan 0.000 0.266 103 P C -0.420 176.876 177.300 -0.006 0.000 1.195 103 P CA -0.118 62.975 63.100 -0.011 0.000 0.768 103 P CB 0.573 32.270 31.700 -0.006 0.000 0.838 104 T N -0.382 114.168 114.554 -0.007 0.000 2.813 104 T HA 0.134 4.617 4.350 0.222 0.000 0.297 104 T C 1.511 176.208 174.700 -0.004 0.000 1.036 104 T CA -0.660 61.435 62.100 -0.009 0.000 1.044 104 T CB 0.315 69.173 68.868 -0.016 0.000 0.993 104 T HN 0.100 nan 8.240 nan 0.000 0.535 105 I N 1.090 121.656 120.570 -0.007 0.000 2.264 105 I HA -0.146 4.158 4.170 0.222 0.000 0.248 105 I C 2.962 179.076 176.117 -0.006 0.000 1.111 105 I CA 1.725 63.024 61.300 -0.002 0.000 1.382 105 I CB -2.199 35.796 38.000 -0.009 0.000 1.060 105 I HN 0.901 nan 8.210 nan 0.000 0.418 106 A N 0.732 123.543 122.820 -0.015 0.000 1.883 106 A HA -0.230 4.223 4.320 0.222 0.000 0.217 106 A C 2.250 179.827 177.584 -0.012 0.000 1.186 106 A CA 1.792 53.818 52.037 -0.018 0.000 0.624 106 A CB -0.725 18.260 19.000 -0.024 0.000 0.822 106 A HN 0.481 nan 8.150 nan 0.000 0.444 107 E N -0.180 120.015 120.200 -0.008 0.000 2.204 107 E HA -0.096 4.387 4.350 0.222 0.000 0.195 107 E C 1.543 178.147 176.600 0.007 0.000 0.990 107 E CA 0.778 57.176 56.400 -0.003 0.000 0.821 107 E CB -0.283 29.415 29.700 -0.004 0.000 0.750 107 E HN 0.619 nan 8.360 nan 0.000 0.477 108 L N 0.493 121.727 121.223 0.019 0.000 2.633 108 L HA -0.046 4.427 4.340 0.222 0.000 0.235 108 L C 2.223 179.105 176.870 0.020 0.000 1.163 108 L CA -0.013 54.854 54.840 0.046 0.000 0.859 108 L CB -0.350 41.760 42.059 0.086 0.000 0.973 108 L HN 0.158 nan 8.230 nan 0.000 0.451 109 A N 1.246 124.063 122.820 -0.006 0.000 2.019 109 A HA -0.226 4.227 4.320 0.222 0.000 0.219 109 A C 2.401 179.969 177.584 -0.027 0.000 1.164 109 A CA 1.725 53.745 52.037 -0.027 0.000 0.644 109 A CB -0.375 18.610 19.000 -0.026 0.000 0.805 109 A HN 0.560 nan 8.150 nan 0.000 0.449 110 K N -0.358 120.036 120.400 -0.010 0.000 2.160 110 K HA -0.195 4.258 4.320 0.222 0.000 0.206 110 K C -0.166 176.431 176.600 -0.006 0.000 1.047 110 K CA 1.747 58.032 56.287 -0.005 0.000 0.930 110 K CB -0.363 32.141 32.500 0.007 0.000 0.720 110 K HN 0.249 nan 8.250 nan 0.000 0.450 111 D N 1.344 121.740 120.400 -0.006 0.000 2.434 111 D HA -0.048 4.725 4.640 0.222 0.000 0.232 111 D C 1.316 177.540 176.300 -0.126 0.000 1.166 111 D CA 0.164 54.148 54.000 -0.027 0.000 0.830 111 D CB 0.798 41.632 40.800 0.057 0.000 0.960 111 D HN 0.260 nan 8.370 nan 0.000 0.497 112 K N 0.544 120.887 120.400 -0.096 0.000 2.052 112 K HA -0.270 4.183 4.320 0.222 0.000 0.215 112 K C 1.838 178.369 176.600 -0.115 0.000 1.053 112 K CA 1.916 58.139 56.287 -0.108 0.000 0.934 112 K CB -0.946 31.512 32.500 -0.069 0.000 0.717 112 K HN 0.291 nan 8.250 nan 0.000 0.450 113 S N 0.732 116.385 115.700 -0.079 0.000 2.380 113 S HA -0.349 4.254 4.470 0.222 0.000 0.290 113 S C 1.989 176.551 174.600 -0.064 0.000 1.080 113 S CA 2.284 60.451 58.200 -0.054 0.000 1.468 113 S CB -1.148 62.034 63.200 -0.029 0.000 1.303 113 S HN 0.781 nan 8.310 nan 0.000 0.457 114 E N 0.741 120.901 120.200 -0.068 0.000 2.110 114 E HA -0.129 4.354 4.350 0.222 0.000 0.193 114 E C 2.466 178.953 176.600 -0.188 0.000 0.988 114 E CA 0.759 57.130 56.400 -0.049 0.000 0.804 114 E CB -0.014 29.724 29.700 0.063 0.000 0.745 114 E HN 0.370 nan 8.360 nan 0.000 0.458 115 R N -0.024 120.238 120.500 -0.397 0.000 2.075 115 R HA -0.131 4.342 4.340 0.222 0.000 0.232 115 R C 2.468 178.641 176.300 -0.211 0.000 1.126 115 R CA 1.472 57.294 56.100 -0.464 0.000 0.963 115 R CB -0.109 29.883 30.300 -0.513 0.000 0.858 115 R HN 0.210 nan 8.270 nan 0.000 0.435 116 Q N -0.154 119.557 119.800 -0.148 0.000 2.079 116 Q HA -0.092 4.381 4.340 0.222 0.000 0.200 116 Q C 2.191 178.163 176.000 -0.046 0.000 0.974 116 Q CA 1.519 57.267 55.803 -0.093 0.000 0.840 116 Q CB -0.077 28.618 28.738 -0.072 0.000 0.898 116 Q HN 0.372 nan 8.270 nan 0.000 0.430 117 A N 0.968 123.775 122.820 -0.021 0.000 1.902 117 A HA -0.178 4.276 4.320 0.222 0.000 0.217 117 A C 2.274 179.902 177.584 0.073 0.000 1.181 117 A CA 1.678 53.731 52.037 0.027 0.000 0.623 117 A CB -0.902 18.121 19.000 0.039 0.000 0.818 117 A HN 0.421 nan 8.150 nan 0.000 0.443 118 A N -0.315 122.555 122.820 0.084 0.000 1.883 118 A HA -0.072 4.381 4.320 0.222 0.000 0.217 118 A C 2.133 179.851 177.584 0.223 0.000 1.186 118 A CA 1.579 53.732 52.037 0.193 0.000 0.624 118 A CB -0.621 18.507 19.000 0.213 0.000 0.822 118 A HN 0.479 nan 8.150 nan 0.000 0.444 119 L N -1.034 120.206 121.223 0.028 0.000 2.291 119 L HA -0.091 4.382 4.340 0.222 0.000 0.214 119 L C 2.775 179.601 176.870 -0.073 0.000 1.120 119 L CA 0.701 55.436 54.840 -0.174 0.000 0.799 119 L CB -0.306 41.596 42.059 -0.262 0.000 0.925 119 L HN 0.444 nan 8.230 nan 0.000 0.446 120 A N -1.192 121.647 122.820 0.031 0.000 2.169 120 A HA 0.066 4.519 4.320 0.222 0.000 0.212 120 A C 1.361 179.039 177.584 0.156 0.000 1.153 120 A CA 0.228 52.304 52.037 0.065 0.000 0.756 120 A CB -0.097 18.927 19.000 0.039 0.000 0.813 120 A HN 0.293 nan 8.150 nan 0.000 0.471 121 S N -0.366 115.481 115.700 0.245 0.000 2.645 121 S HA 0.570 5.173 4.470 0.222 0.000 0.266 121 S C 0.587 175.410 174.600 0.372 0.000 1.258 121 S CA -0.174 58.182 58.200 0.260 0.000 0.990 121 S CB 1.080 64.426 63.200 0.243 0.000 0.967 121 S HN 0.677 nan 8.310 nan 0.000 0.556 122 A N 2.911 125.850 122.820 0.199 0.000 2.445 122 A HA 0.411 4.864 4.320 0.222 0.000 0.242 122 A C -2.154 175.360 177.584 -0.116 0.000 1.075 122 A CA -1.157 50.943 52.037 0.104 0.000 0.777 122 A CB -0.703 18.305 19.000 0.013 0.000 1.013 122 A HN 0.559 nan 8.150 nan 0.000 0.493 123 P HA -0.086 nan 4.420 nan 0.000 0.265 123 P C 0.449 177.467 177.300 -0.470 0.000 1.193 123 P CA 0.322 62.704 63.100 -1.196 0.000 0.765 123 P CB 0.331 31.202 31.700 -1.381 0.000 0.823 124 H N 2.052 120.906 119.070 -0.360 0.000 2.423 124 H HA -0.051 4.639 4.556 0.222 0.000 0.297 124 H C -0.437 174.781 175.328 -0.184 0.000 1.075 124 H CA 1.335 57.259 56.048 -0.206 0.000 1.342 124 H CB 0.431 30.067 29.762 -0.210 0.000 1.395 124 H HN 0.489 nan 8.280 nan 0.000 0.530 125 D N -0.875 119.484 120.400 -0.069 0.000 2.756 125 D HA 0.245 5.018 4.640 0.222 0.000 0.226 125 D C -1.098 175.142 176.300 -0.101 0.000 1.186 125 D CA -0.468 53.499 54.000 -0.056 0.000 0.845 125 D CB 2.335 43.180 40.800 0.075 0.000 1.610 125 D HN -0.110 nan 8.370 nan 0.000 0.465 126 T N 0.995 115.502 114.554 -0.079 0.000 2.833 126 T HA 0.604 5.087 4.350 0.222 0.000 0.297 126 T C -0.300 174.395 174.700 -0.007 0.000 1.015 126 T CA -0.605 61.461 62.100 -0.056 0.000 0.963 126 T CB 0.737 69.566 68.868 -0.065 0.000 0.955 126 T HN 0.316 nan 8.240 nan 0.000 0.449 127 V N 0.500 120.427 119.914 0.023 0.000 3.105 127 V HA 0.662 4.915 4.120 0.222 0.000 0.311 127 V C -0.134 175.994 176.094 0.055 0.000 1.287 127 V CA -0.846 61.477 62.300 0.038 0.000 1.066 127 V CB 1.887 33.738 31.823 0.047 0.000 1.105 127 V HN 0.485 nan 8.190 nan 0.000 0.462 128 D N 0.019 120.454 120.400 0.059 0.000 2.197 128 D HA 0.196 4.969 4.640 0.222 0.000 0.212 128 D C 0.406 176.763 176.300 0.095 0.000 0.963 128 D CA 1.346 55.392 54.000 0.075 0.000 0.864 128 D CB 0.671 41.510 40.800 0.064 0.000 1.009 128 D HN 0.387 nan 8.370 nan 0.000 0.479 129 V N 1.285 121.246 119.914 0.079 0.000 2.709 129 V HA 0.342 4.595 4.120 0.222 0.000 0.308 129 V C -0.296 175.840 176.094 0.069 0.000 1.062 129 V CA -0.871 61.475 62.300 0.078 0.000 0.901 129 V CB 2.952 34.806 31.823 0.052 0.000 1.003 129 V HN -0.234 nan 8.190 nan 0.000 0.425 130 V N 4.689 124.648 119.914 0.075 0.000 2.417 130 V HA 0.493 4.746 4.120 0.222 0.000 0.291 130 V C -0.221 175.900 176.094 0.046 0.000 1.024 130 V CA -0.575 61.762 62.300 0.062 0.000 0.861 130 V CB 1.926 33.792 31.823 0.072 0.000 0.985 130 V HN 0.630 nan 8.190 nan 0.000 0.436 131 V N 5.645 125.573 119.914 0.024 0.000 2.427 131 V HA 0.428 4.681 4.120 0.222 0.000 0.286 131 V C -0.084 176.005 176.094 -0.009 0.000 1.034 131 V CA -0.601 61.704 62.300 0.009 0.000 0.893 131 V CB 1.865 33.682 31.823 -0.009 0.000 0.982 131 V HN 0.604 nan 8.190 nan 0.000 0.452 132 V N 3.728 123.640 119.914 -0.003 0.000 2.328 132 V HA 0.883 5.136 4.120 0.222 0.000 0.278 132 V C 0.532 176.611 176.094 -0.024 0.000 1.021 132 V CA 0.193 62.486 62.300 -0.012 0.000 0.838 132 V CB 0.560 32.386 31.823 0.004 0.000 0.999 132 V HN 1.300 nan 8.190 nan 0.000 0.447 133 G N 3.564 112.334 108.800 -0.050 0.000 3.326 133 G HA2 0.002 4.095 3.960 0.222 0.000 0.681 133 G HA3 0.002 4.095 3.960 0.222 0.000 0.681 133 G C -0.104 174.722 174.900 -0.122 0.000 1.255 133 G CA -0.283 44.785 45.100 -0.054 0.000 0.976 133 G HN 1.250 nan 8.290 nan 0.000 0.563 134 S N 1.394 117.007 115.700 -0.145 0.000 2.526 134 S HA 0.606 5.209 4.470 0.222 0.000 0.247 134 S C 1.258 175.852 174.600 -0.010 0.000 1.076 134 S CA 0.647 58.666 58.200 -0.301 0.000 1.105 134 S CB 0.529 63.531 63.200 -0.330 0.000 0.793 134 S HN 1.783 nan 8.310 nan 0.000 0.458 135 G N 0.820 109.648 108.800 0.047 0.000 2.510 135 G HA2 0.500 4.593 3.960 0.222 0.000 0.280 135 G HA3 0.500 4.593 3.960 0.222 0.000 0.280 135 G C 0.989 176.028 174.900 0.231 0.000 1.386 135 G CA -0.370 44.810 45.100 0.133 0.000 1.047 135 G HN 0.410 nan 8.290 nan 0.000 0.527 136 G N -0.443 108.471 108.800 0.191 0.000 2.422 136 G HA2 0.063 4.156 3.960 0.222 0.000 0.218 136 G HA3 0.063 4.156 3.960 0.222 0.000 0.218 136 G C 1.911 176.943 174.900 0.221 0.000 1.146 136 G CA 1.801 47.028 45.100 0.211 0.000 0.769 136 G HN 0.878 nan 8.290 nan 0.000 0.547 137 A N 0.800 123.725 122.820 0.175 0.000 1.898 137 A HA 0.216 4.669 4.320 0.222 0.000 0.216 137 A C 2.683 180.356 177.584 0.149 0.000 1.181 137 A CA 2.009 54.147 52.037 0.167 0.000 0.620 137 A CB -0.982 18.099 19.000 0.135 0.000 0.819 137 A HN 0.479 nan 8.150 nan 0.000 0.442 138 G N -1.223 107.637 108.800 0.100 0.000 2.404 138 G HA2 -0.119 3.974 3.960 0.222 0.000 0.215 138 G HA3 -0.119 3.974 3.960 0.222 0.000 0.215 138 G C 1.366 176.287 174.900 0.035 0.000 1.174 138 G CA 1.006 46.118 45.100 0.021 0.000 0.780 138 G HN 0.373 nan 8.290 nan 0.000 0.537 139 F N 1.856 121.860 119.950 0.090 0.000 2.095 139 F HA -0.104 4.555 4.527 0.220 0.000 0.298 139 F C 3.175 179.052 175.800 0.128 0.000 1.104 139 F CA 1.614 59.668 58.000 0.090 0.000 1.232 139 F CB -0.501 38.542 39.000 0.072 0.000 0.987 139 F HN 0.082 nan 8.300 nan 0.000 0.475 140 S N -0.176 115.748 115.700 0.372 0.000 2.365 140 S HA -0.263 4.341 4.470 0.222 0.000 0.225 140 S C 2.317 177.140 174.600 0.372 0.000 1.039 140 S CA 1.300 59.772 58.200 0.453 0.000 1.033 140 S CB -0.806 62.660 63.200 0.443 0.000 0.887 140 S HN 0.398 nan 8.310 nan 0.000 0.447 141 A N 1.106 124.053 122.820 0.212 0.000 1.968 141 A HA 0.245 4.698 4.320 0.222 0.000 0.217 141 A C 2.303 179.952 177.584 0.109 0.000 1.169 141 A CA 1.506 53.613 52.037 0.117 0.000 0.638 141 A CB -0.885 18.154 19.000 0.065 0.000 0.812 141 A HN 0.507 nan 8.150 nan 0.000 0.446 142 A N 0.002 122.894 122.820 0.119 0.000 1.898 142 A HA -0.038 4.415 4.320 0.222 0.000 0.216 142 A C 2.097 179.760 177.584 0.132 0.000 1.181 142 A CA 1.452 53.547 52.037 0.096 0.000 0.620 142 A CB -0.528 18.506 19.000 0.056 0.000 0.819 142 A HN 0.476 nan 8.150 nan 0.000 0.442 143 I N -0.041 120.647 120.570 0.197 0.000 2.163 143 I HA -0.237 4.066 4.170 0.222 0.000 0.240 143 I C 2.974 179.234 176.117 0.239 0.000 1.081 143 I CA 1.615 63.036 61.300 0.201 0.000 1.353 143 I CB -0.268 37.848 38.000 0.193 0.000 1.054 143 I HN 0.495 nan 8.210 nan 0.000 0.407 144 S N 1.260 117.155 115.700 0.324 0.000 2.370 144 S HA -0.216 4.387 4.470 0.222 0.000 0.226 144 S C 2.227 176.888 174.600 0.101 0.000 1.033 144 S CA 1.304 59.639 58.200 0.225 0.000 1.011 144 S CB -0.441 62.820 63.200 0.102 0.000 0.852 144 S HN 0.405 nan 8.310 nan 0.000 0.457 145 A N 1.005 123.868 122.820 0.071 0.000 1.902 145 A HA 0.000 4.453 4.320 0.222 0.000 0.217 145 A C 2.456 180.071 177.584 0.052 0.000 1.181 145 A CA 2.109 54.168 52.037 0.037 0.000 0.623 145 A CB -1.638 17.373 19.000 0.019 0.000 0.818 145 A HN 0.616 nan 8.150 nan 0.000 0.443 146 T N 0.233 114.829 114.554 0.070 0.000 2.708 146 T HA -0.120 4.363 4.350 0.222 0.000 0.266 146 T C 1.493 176.230 174.700 0.062 0.000 1.037 146 T CA 1.558 63.694 62.100 0.062 0.000 1.146 146 T CB -0.438 68.468 68.868 0.063 0.000 0.865 146 T HN 0.440 nan 8.240 nan 0.000 0.435 147 D N 1.131 121.583 120.400 0.087 0.000 2.221 147 D HA -0.023 4.750 4.640 0.222 0.000 0.204 147 D C 2.073 178.411 176.300 0.062 0.000 0.982 147 D CA 0.789 54.840 54.000 0.085 0.000 0.857 147 D CB -0.282 40.601 40.800 0.138 0.000 0.934 147 D HN 0.261 nan 8.370 nan 0.000 0.475 148 S N -1.156 114.575 115.700 0.053 0.000 2.603 148 S HA 0.246 4.849 4.470 0.222 0.000 0.220 148 S C 1.559 176.176 174.600 0.029 0.000 0.967 148 S CA 0.601 58.821 58.200 0.033 0.000 0.920 148 S CB 0.600 63.812 63.200 0.020 0.000 0.773 148 S HN 0.456 nan 8.310 nan 0.000 0.529 149 G N 0.760 109.579 108.800 0.033 0.000 2.163 149 G HA2 -0.108 3.985 3.960 0.222 0.000 0.213 149 G HA3 -0.108 3.985 3.960 0.222 0.000 0.213 149 G C 0.058 174.975 174.900 0.028 0.000 0.991 149 G CA -0.186 44.930 45.100 0.027 0.000 0.653 149 G HN 0.787 nan 8.290 nan 0.000 0.518 150 A N -0.333 122.506 122.820 0.032 0.000 2.293 150 A HA 0.813 5.266 4.320 0.222 0.000 0.302 150 A C 0.233 177.839 177.584 0.036 0.000 1.119 150 A CA 0.062 52.120 52.037 0.035 0.000 0.823 150 A CB 1.033 20.055 19.000 0.037 0.000 1.097 150 A HN 0.748 nan 8.150 nan 0.000 0.491 151 K N 1.425 121.847 120.400 0.036 0.000 2.227 151 K HA 0.532 4.985 4.320 0.222 0.000 0.280 151 K C -1.119 175.506 176.600 0.041 0.000 1.041 151 K CA 0.041 56.349 56.287 0.035 0.000 0.905 151 K CB 0.734 33.252 32.500 0.030 0.000 1.068 151 K HN 0.367 nan 8.250 nan 0.000 0.470 152 V N 5.738 125.677 119.914 0.042 0.000 2.815 152 V HA 0.544 4.798 4.120 0.222 0.000 0.314 152 V C -0.196 175.925 176.094 0.045 0.000 1.064 152 V CA -0.917 61.409 62.300 0.044 0.000 0.952 152 V CB 1.787 33.635 31.823 0.043 0.000 1.020 152 V HN 0.700 nan 8.190 nan 0.000 0.439 153 I N 3.884 124.483 120.570 0.048 0.000 2.436 153 I HA 0.450 4.753 4.170 0.222 0.000 0.289 153 I C -1.125 175.009 176.117 0.029 0.000 1.010 153 I CA -0.638 60.693 61.300 0.051 0.000 1.098 153 I CB 1.868 39.913 38.000 0.075 0.000 1.266 153 I HN 0.386 nan 8.210 nan 0.000 0.434 154 L N 8.826 130.054 121.223 0.008 0.000 2.298 154 L HA 0.644 5.117 4.340 0.222 0.000 0.284 154 L C -0.526 176.320 176.870 -0.040 0.000 1.013 154 L CA -0.274 54.541 54.840 -0.042 0.000 0.824 154 L CB 1.116 43.111 42.059 -0.106 0.000 1.221 154 L HN 0.505 nan 8.230 nan 0.000 0.418 155 I N 1.293 121.841 120.570 -0.036 0.000 2.607 155 I HA 0.838 5.141 4.170 0.222 0.000 0.305 155 I C -0.923 175.167 176.117 -0.045 0.000 0.995 155 I CA -0.622 60.665 61.300 -0.022 0.000 1.148 155 I CB 2.027 40.023 38.000 -0.006 0.000 1.323 155 I HN 0.710 nan 8.210 nan 0.000 0.461 156 E N 3.970 124.155 120.200 -0.025 0.000 2.263 156 E HA 0.265 4.748 4.350 0.222 0.000 0.268 156 E C -0.029 176.573 176.600 0.003 0.000 0.884 156 E CA -0.842 55.546 56.400 -0.021 0.000 0.766 156 E CB 1.956 31.639 29.700 -0.028 0.000 1.196 156 E HN 0.748 nan 8.360 nan 0.000 0.416 157 K N 2.996 123.400 120.400 0.006 0.000 2.155 157 K HA 0.078 4.531 4.320 0.222 0.000 0.203 157 K C 0.227 176.852 176.600 0.041 0.000 1.052 157 K CA 0.503 56.798 56.287 0.013 0.000 0.948 157 K CB 0.060 32.565 32.500 0.009 0.000 0.728 157 K HN 0.361 nan 8.250 nan 0.000 0.448 158 E N 1.571 121.809 120.200 0.063 0.000 2.391 158 E HA 0.033 4.516 4.350 0.222 0.000 0.255 158 E C -1.747 174.897 176.600 0.074 0.000 1.187 158 E CA -1.963 54.501 56.400 0.107 0.000 0.941 158 E CB 0.403 30.173 29.700 0.118 0.000 1.010 158 E HN 0.076 nan 8.360 nan 0.000 0.458 159 P HA -0.029 nan 4.420 nan 0.000 0.236 159 P C 0.478 177.758 177.300 -0.034 0.000 1.177 159 P CA 0.665 63.799 63.100 0.058 0.000 0.773 159 P CB 0.290 32.048 31.700 0.098 0.000 0.878 160 V N -2.210 117.623 119.914 -0.134 0.000 2.914 160 V HA 0.545 4.799 4.120 0.222 0.000 0.314 160 V C 0.436 176.443 176.094 -0.146 0.000 1.084 160 V CA -1.841 60.348 62.300 -0.186 0.000 0.963 160 V CB 1.983 33.587 31.823 -0.364 0.000 1.025 160 V HN -0.021 nan 8.190 nan 0.000 0.432 161 I N 0.751 121.259 120.570 -0.104 0.000 3.211 161 I HA 0.814 5.117 4.170 0.222 0.000 0.297 161 I C 1.306 177.384 176.117 -0.065 0.000 1.095 161 I CA 0.409 61.703 61.300 -0.010 0.000 1.239 161 I CB 0.770 38.854 38.000 0.141 0.000 1.455 161 I HN 1.409 nan 8.210 nan 0.000 0.630 162 G N 0.819 109.657 108.800 0.063 0.000 2.234 162 G HA2 -0.069 4.025 3.960 0.222 0.000 0.235 162 G HA3 -0.069 4.025 3.960 0.222 0.000 0.235 162 G C 0.988 175.892 174.900 0.006 0.000 0.997 162 G CA 0.233 45.361 45.100 0.048 0.000 0.623 162 G HN 2.084 nan 8.290 nan 0.000 0.514 163 G N 0.858 109.639 108.800 -0.031 0.000 2.627 163 G HA2 -0.414 3.679 3.960 0.222 0.000 0.312 163 G HA3 -0.414 3.679 3.960 0.222 0.000 0.312 163 G C 0.913 175.801 174.900 -0.019 0.000 1.299 163 G CA 1.078 46.169 45.100 -0.014 0.000 0.989 163 G HN 1.049 nan 8.290 nan 0.000 0.547 164 N N 1.162 119.858 118.700 -0.006 0.000 2.409 164 N HA 0.116 4.989 4.740 0.222 0.000 0.179 164 N C 2.493 178.008 175.510 0.008 0.000 1.032 164 N CA 1.540 54.584 53.050 -0.010 0.000 0.898 164 N CB -0.470 37.989 38.487 -0.046 0.000 0.971 164 N HN 0.779 nan 8.380 nan 0.000 0.441 165 A N 2.241 125.076 122.820 0.026 0.000 1.933 165 A HA -0.203 4.250 4.320 0.222 0.000 0.218 165 A C 2.050 179.664 177.584 0.050 0.000 1.175 165 A CA 1.558 53.625 52.037 0.050 0.000 0.628 165 A CB -0.443 18.604 19.000 0.079 0.000 0.814 165 A HN 0.505 nan 8.150 nan 0.000 0.444 166 K N -0.058 120.361 120.400 0.031 0.000 2.360 166 K HA 0.011 4.464 4.320 0.222 0.000 0.201 166 K C 1.211 177.864 176.600 0.089 0.000 1.046 166 K CA 1.449 57.759 56.287 0.038 0.000 0.945 166 K CB -0.430 32.050 32.500 -0.034 0.000 0.750 166 K HN 0.479 nan 8.250 nan 0.000 0.464 167 L N 0.834 122.106 121.223 0.082 0.000 2.529 167 L HA 0.236 4.709 4.340 0.222 0.000 0.223 167 L C 1.089 178.000 176.870 0.068 0.000 1.113 167 L CA -0.431 54.462 54.840 0.089 0.000 0.861 167 L CB -0.194 41.914 42.059 0.082 0.000 1.012 167 L HN 0.147 nan 8.230 nan 0.000 0.461 168 A N 0.331 123.192 122.820 0.070 0.000 2.555 168 A HA 0.378 4.831 4.320 0.222 0.000 0.233 168 A C 0.937 178.564 177.584 0.072 0.000 1.060 168 A CA 0.932 53.014 52.037 0.076 0.000 0.759 168 A CB 0.396 19.443 19.000 0.078 0.000 0.995 168 A HN 0.350 nan 8.150 nan 0.000 0.506 169 A N 1.866 124.733 122.820 0.079 0.000 2.007 169 A HA 0.500 4.953 4.320 0.222 0.000 0.200 169 A C 2.051 179.674 177.584 0.066 0.000 2.019 169 A CA 1.042 53.118 52.037 0.065 0.000 1.002 169 A CB -0.900 18.146 19.000 0.078 0.000 1.213 169 A HN 1.461 nan 8.150 nan 0.000 0.635 170 G N -0.559 108.288 108.800 0.079 0.000 2.450 170 G HA2 0.367 4.460 3.960 0.222 0.000 0.220 170 G HA3 0.367 4.460 3.960 0.222 0.000 0.220 170 G C 0.881 175.822 174.900 0.069 0.000 1.130 170 G CA 1.379 46.520 45.100 0.068 0.000 0.760 170 G HN 1.849 nan 8.290 nan 0.000 0.557 171 G N -1.746 107.106 108.800 0.086 0.000 2.361 171 G HA2 0.327 4.421 3.960 0.222 0.000 0.305 171 G HA3 0.327 4.421 3.960 0.222 0.000 0.305 171 G C -1.133 173.842 174.900 0.124 0.000 1.367 171 G CA -0.259 44.905 45.100 0.107 0.000 0.951 171 G HN 0.484 nan 8.290 nan 0.000 0.615 172 M N 1.572 121.268 119.600 0.160 0.000 2.072 172 M HA 0.431 5.044 4.480 0.222 0.000 0.331 172 M C -0.620 175.795 176.300 0.190 0.000 1.004 172 M CA -0.897 54.495 55.300 0.153 0.000 0.952 172 M CB 0.724 33.405 32.600 0.135 0.000 1.511 172 M HN 0.480 nan 8.290 nan 0.000 0.422 173 N N 3.490 122.289 118.700 0.165 0.000 2.518 173 N HA 0.626 5.499 4.740 0.222 0.000 0.266 173 N C -1.023 174.566 175.510 0.131 0.000 1.196 173 N CA 0.157 53.317 53.050 0.184 0.000 0.947 173 N CB 1.319 39.890 38.487 0.141 0.000 1.098 173 N HN 0.758 nan 8.380 nan 0.000 0.450 174 A N 0.172 123.081 122.820 0.148 0.000 2.594 174 A HA 0.794 5.247 4.320 0.222 0.000 0.296 174 A C -1.656 176.039 177.584 0.184 0.000 1.056 174 A CA -0.604 51.469 52.037 0.059 0.000 0.693 174 A CB 0.999 19.882 19.000 -0.196 0.000 1.278 174 A HN 0.700 nan 8.150 nan 0.000 0.408 175 A N 0.295 123.216 122.820 0.168 0.000 2.455 175 A HA 0.775 5.228 4.320 0.222 0.000 0.300 175 A C -1.708 176.031 177.584 0.257 0.000 1.040 175 A CA -0.181 51.994 52.037 0.230 0.000 0.697 175 A CB 1.049 20.149 19.000 0.167 0.000 1.265 175 A HN 1.852 nan 8.150 nan 0.000 0.407 176 W N 2.800 124.142 121.300 0.070 0.000 1.729 176 W HA 0.298 5.090 4.660 0.221 0.000 0.307 176 W C 0.086 176.646 176.519 0.068 0.000 1.029 176 W CA -0.339 57.047 57.345 0.068 0.000 0.917 176 W CB 0.458 29.948 29.460 0.050 0.000 0.861 176 W HN 0.998 nan 8.180 nan 0.000 0.277 177 T N -1.519 113.200 114.554 0.276 0.000 2.874 177 T HA 0.258 4.741 4.350 0.222 0.000 0.281 177 T C 0.991 175.671 174.700 -0.034 0.000 0.994 177 T CA -0.003 62.160 62.100 0.104 0.000 1.015 177 T CB 1.819 70.810 68.868 0.205 0.000 1.028 177 T HN 0.078 nan 8.240 nan 0.000 0.523 178 D N 0.700 121.076 120.400 -0.040 0.000 2.178 178 D HA -0.080 4.693 4.640 0.222 0.000 0.201 178 D C 2.092 178.391 176.300 -0.003 0.000 0.980 178 D CA 1.198 55.154 54.000 -0.072 0.000 0.842 178 D CB -0.188 40.581 40.800 -0.051 0.000 0.948 178 D HN 0.579 nan 8.370 nan 0.000 0.472 179 Q N 0.559 120.411 119.800 0.087 0.000 2.124 179 Q HA -0.092 4.381 4.340 0.222 0.000 0.202 179 Q C 2.166 178.219 176.000 0.088 0.000 0.977 179 Q CA 1.018 56.888 55.803 0.111 0.000 0.850 179 Q CB -0.230 28.637 28.738 0.216 0.000 0.901 179 Q HN 0.404 nan 8.270 nan 0.000 0.429 180 Q N 0.247 120.137 119.800 0.149 0.000 2.050 180 Q HA -0.130 4.343 4.340 0.222 0.000 0.202 180 Q C 1.903 177.993 176.000 0.150 0.000 0.980 180 Q CA 1.219 57.119 55.803 0.162 0.000 0.840 180 Q CB -0.017 28.927 28.738 0.343 0.000 0.898 180 Q HN 0.284 nan 8.270 nan 0.000 0.424 181 K N 0.155 120.597 120.400 0.070 0.000 2.097 181 K HA -0.116 4.337 4.320 0.222 0.000 0.206 181 K C 1.992 178.605 176.600 0.023 0.000 1.049 181 K CA 1.113 57.408 56.287 0.013 0.000 0.933 181 K CB -0.146 32.217 32.500 -0.228 0.000 0.717 181 K HN 0.133 nan 8.250 nan 0.000 0.442 182 A N 1.232 124.058 122.820 0.009 0.000 2.070 182 A HA -0.121 4.332 4.320 0.222 0.000 0.220 182 A C 1.559 179.157 177.584 0.023 0.000 1.159 182 A CA 1.366 53.409 52.037 0.010 0.000 0.656 182 A CB 0.002 19.005 19.000 0.006 0.000 0.800 182 A HN 0.035 nan 8.150 nan 0.000 0.453 183 K N -1.178 119.243 120.400 0.036 0.000 2.358 183 K HA 0.109 4.562 4.320 0.222 0.000 0.197 183 K C 0.125 176.756 176.600 0.051 0.000 1.025 183 K CA 0.332 56.638 56.287 0.032 0.000 1.104 183 K CB 0.440 32.950 32.500 0.016 0.000 0.855 183 K HN 0.222 nan 8.250 nan 0.000 0.531 184 K N 0.159 120.606 120.400 0.077 0.000 3.251 184 K HA -0.131 4.322 4.320 0.222 0.000 0.282 184 K C 0.090 176.765 176.600 0.125 0.000 1.201 184 K CA 0.540 56.887 56.287 0.099 0.000 0.827 184 K CB -2.627 29.912 32.500 0.065 0.000 1.286 184 K HN 0.323 nan 8.250 nan 0.000 0.503 185 I N 0.564 121.234 120.570 0.167 0.000 2.440 185 I HA 0.309 4.612 4.170 0.222 0.000 0.294 185 I C 0.853 177.120 176.117 0.250 0.000 0.995 185 I CA -0.293 61.101 61.300 0.156 0.000 1.306 185 I CB 1.944 40.024 38.000 0.133 0.000 1.407 185 I HN 0.048 nan 8.210 nan 0.000 0.501 186 T N 4.289 118.868 114.554 0.042 0.000 2.779 186 T HA 0.438 4.921 4.350 0.222 0.000 0.280 186 T C -0.789 173.616 174.700 -0.492 0.000 0.987 186 T CA -0.382 61.565 62.100 -0.254 0.000 0.966 186 T CB 1.305 70.043 68.868 -0.216 0.000 0.933 186 T HN 0.572 nan 8.240 nan 0.000 0.442 187 D N 0.754 120.523 120.400 -1.051 0.000 2.768 187 D HA 0.665 5.438 4.640 0.222 0.000 0.327 187 D C -1.384 174.527 176.300 -0.649 0.000 1.302 187 D CA -0.253 53.403 54.000 -0.575 0.000 0.897 187 D CB 1.890 42.563 40.800 -0.210 0.000 1.420 187 D HN 0.600 nan 8.370 nan 0.000 0.494 188 S N -1.094 114.469 115.700 -0.228 0.000 2.552 188 S HA 0.521 5.124 4.470 0.222 0.000 0.272 188 S C -2.588 172.036 174.600 0.039 0.000 1.150 188 S CA -0.899 57.261 58.200 -0.067 0.000 0.849 188 S CB 1.912 65.053 63.200 -0.099 0.000 1.113 188 S HN 0.222 nan 8.310 nan 0.000 0.458 189 P HA -0.066 nan 4.420 nan 0.000 0.216 189 P C 0.971 178.337 177.300 0.110 0.000 1.150 189 P CA 1.435 64.600 63.100 0.109 0.000 0.837 189 P CB 0.004 31.766 31.700 0.103 0.000 0.786 190 E N -0.754 119.483 120.200 0.061 0.000 2.085 190 E HA -0.166 4.317 4.350 0.222 0.000 0.194 190 E C 1.854 178.517 176.600 0.104 0.000 0.994 190 E CA 0.848 57.280 56.400 0.052 0.000 0.801 190 E CB -1.140 28.557 29.700 -0.004 0.000 0.743 190 E HN 0.114 nan 8.360 nan 0.000 0.453 191 L N 0.240 121.497 121.223 0.056 0.000 2.093 191 L HA -0.036 4.437 4.340 0.222 0.000 0.208 191 L C 2.167 179.087 176.870 0.083 0.000 1.085 191 L CA 1.636 56.507 54.840 0.051 0.000 0.755 191 L CB -0.420 41.633 42.059 -0.010 0.000 0.904 191 L HN 0.230 nan 8.230 nan 0.000 0.435 192 M N -1.883 117.776 119.600 0.098 0.000 2.080 192 M HA -0.276 4.338 4.480 0.222 0.000 0.260 192 M C 2.247 178.626 176.300 0.133 0.000 1.068 192 M CA 2.164 57.529 55.300 0.107 0.000 1.109 192 M CB -0.387 32.286 32.600 0.122 0.000 1.342 192 M HN 0.306 nan 8.290 nan 0.000 0.405 193 F N 1.345 121.316 119.950 0.035 0.000 2.069 193 F HA -0.277 4.385 4.527 0.225 0.000 0.298 193 F C 2.430 178.243 175.800 0.022 0.000 1.113 193 F CA 2.527 60.546 58.000 0.033 0.000 1.214 193 F CB -0.688 38.330 39.000 0.030 0.000 0.978 193 F HN 0.362 nan 8.300 nan 0.000 0.474 194 E N 0.076 120.448 120.200 0.286 0.000 2.058 194 E HA -0.265 4.219 4.350 0.222 0.000 0.194 194 E C 1.831 178.432 176.600 0.003 0.000 0.997 194 E CA 1.820 58.305 56.400 0.142 0.000 0.801 194 E CB -0.400 29.380 29.700 0.134 0.000 0.746 194 E HN 0.447 nan 8.360 nan 0.000 0.450 195 D N 0.079 120.487 120.400 0.012 0.000 2.104 195 D HA -0.140 4.633 4.640 0.222 0.000 0.194 195 D C 1.991 178.259 176.300 -0.054 0.000 0.994 195 D CA 1.862 55.854 54.000 -0.014 0.000 0.830 195 D CB -0.627 40.174 40.800 0.003 0.000 0.959 195 D HN 0.231 nan 8.370 nan 0.000 0.452 196 T N 1.284 115.790 114.554 -0.079 0.000 2.674 196 T HA -0.130 4.353 4.350 0.222 0.000 0.265 196 T C 2.018 176.614 174.700 -0.173 0.000 1.039 196 T CA 1.035 63.070 62.100 -0.108 0.000 1.150 196 T CB -0.083 68.721 68.868 -0.107 0.000 0.864 196 T HN 0.076 nan 8.240 nan 0.000 0.427 197 M N 1.280 120.705 119.600 -0.290 0.000 2.086 197 M HA -0.060 4.553 4.480 0.222 0.000 0.261 197 M C 2.336 178.549 176.300 -0.145 0.000 1.067 197 M CA 1.607 56.749 55.300 -0.264 0.000 1.116 197 M CB -1.060 31.347 32.600 -0.321 0.000 1.348 197 M HN 0.215 nan 8.290 nan 0.000 0.407 198 K N 0.540 120.878 120.400 -0.104 0.000 2.097 198 K HA -0.045 4.408 4.320 0.222 0.000 0.205 198 K C 1.956 178.510 176.600 -0.076 0.000 1.050 198 K CA 1.910 58.156 56.287 -0.069 0.000 0.938 198 K CB -0.954 31.521 32.500 -0.041 0.000 0.718 198 K HN 0.261 nan 8.250 nan 0.000 0.442 199 G N -0.110 108.642 108.800 -0.081 0.000 2.422 199 G HA2 -0.171 3.922 3.960 0.222 0.000 0.218 199 G HA3 -0.171 3.922 3.960 0.222 0.000 0.218 199 G C 1.416 176.252 174.900 -0.107 0.000 1.146 199 G CA 0.587 45.636 45.100 -0.086 0.000 0.769 199 G HN 0.488 nan 8.290 nan 0.000 0.547 200 G N -0.821 107.911 108.800 -0.114 0.000 3.262 200 G HA2 0.323 4.416 3.960 0.222 0.000 0.228 200 G HA3 0.323 4.416 3.960 0.222 0.000 0.228 200 G C 0.551 175.352 174.900 -0.166 0.000 1.197 200 G CA 0.274 45.289 45.100 -0.142 0.000 0.819 200 G HN 0.486 nan 8.290 nan 0.000 0.531 201 Q N -0.231 119.492 119.800 -0.128 0.000 2.481 201 Q HA -0.215 4.258 4.340 0.222 0.000 0.272 201 Q C 0.445 176.390 176.000 -0.092 0.000 1.157 201 Q CA 0.471 56.211 55.803 -0.104 0.000 0.935 201 Q CB -1.569 27.100 28.738 -0.115 0.000 1.338 201 Q HN 0.597 nan 8.270 nan 0.000 0.494 202 N N -1.268 117.376 118.700 -0.093 0.000 2.714 202 N HA -0.232 4.642 4.740 0.222 0.000 0.250 202 N C 0.232 175.699 175.510 -0.071 0.000 1.117 202 N CA 1.262 54.266 53.050 -0.075 0.000 0.719 202 N CB -0.460 38.004 38.487 -0.040 0.000 1.081 202 N HN 0.389 nan 8.380 nan 0.000 0.557 203 I N 0.202 120.708 120.570 -0.107 0.000 3.228 203 I HA -0.001 4.302 4.170 0.222 0.000 0.279 203 I C 1.107 177.177 176.117 -0.077 0.000 1.221 203 I CA 0.369 61.613 61.300 -0.093 0.000 1.458 203 I CB -0.588 37.298 38.000 -0.189 0.000 1.105 203 I HN 0.149 nan 8.210 nan 0.000 0.445 204 N N 2.647 121.285 118.700 -0.102 0.000 2.345 204 N HA -0.105 4.768 4.740 0.222 0.000 0.243 204 N C 0.082 175.557 175.510 -0.058 0.000 1.246 204 N CA 0.151 53.146 53.050 -0.093 0.000 0.863 204 N CB 0.592 38.998 38.487 -0.135 0.000 1.096 204 N HN 0.081 nan 8.380 nan 0.000 0.446 205 D N 1.597 121.971 120.400 -0.042 0.000 2.338 205 D HA 0.121 4.895 4.640 0.222 0.000 0.255 205 D C -1.725 174.588 176.300 0.021 0.000 1.237 205 D CA -2.227 51.770 54.000 -0.004 0.000 0.883 205 D CB 1.094 41.892 40.800 -0.004 0.000 1.087 205 D HN 0.249 nan 8.370 nan 0.000 0.485 206 P HA -0.124 nan 4.420 nan 0.000 0.218 206 P C 0.895 178.340 177.300 0.241 0.000 1.148 206 P CA 1.434 64.644 63.100 0.184 0.000 0.822 206 P CB 0.232 32.059 31.700 0.212 0.000 0.784 207 A N -0.906 122.000 122.820 0.145 0.000 1.929 207 A HA -0.109 4.344 4.320 0.222 0.000 0.216 207 A C 2.126 179.796 177.584 0.144 0.000 1.176 207 A CA 1.208 53.324 52.037 0.131 0.000 0.628 207 A CB -1.484 17.569 19.000 0.088 0.000 0.816 207 A HN 0.126 nan 8.150 nan 0.000 0.444 208 L N -0.653 120.646 121.223 0.127 0.000 2.109 208 L HA -0.093 4.380 4.340 0.222 0.000 0.207 208 L C 2.357 179.339 176.870 0.187 0.000 1.086 208 L CA 0.645 55.589 54.840 0.175 0.000 0.760 208 L CB -0.455 41.630 42.059 0.045 0.000 0.910 208 L HN 0.205 nan 8.230 nan 0.000 0.437 209 V N -0.217 119.769 119.914 0.119 0.000 2.515 209 V HA -0.267 3.987 4.120 0.222 0.000 0.250 209 V C 2.784 179.057 176.094 0.299 0.000 1.058 209 V CA 1.826 64.184 62.300 0.097 0.000 1.064 209 V CB -0.426 31.291 31.823 -0.178 0.000 0.675 209 V HN 0.404 nan 8.190 nan 0.000 0.461 210 K N -0.257 120.375 120.400 0.387 0.000 2.097 210 K HA -0.095 4.359 4.320 0.222 0.000 0.205 210 K C 2.046 178.746 176.600 0.166 0.000 1.050 210 K CA 1.615 58.082 56.287 0.299 0.000 0.938 210 K CB -0.396 32.199 32.500 0.159 0.000 0.718 210 K HN 0.409 nan 8.250 nan 0.000 0.442 211 V N 1.003 120.964 119.914 0.079 0.000 2.343 211 V HA -0.149 4.105 4.120 0.222 0.000 0.247 211 V C 2.460 178.454 176.094 -0.166 0.000 1.051 211 V CA 2.025 64.218 62.300 -0.178 0.000 1.036 211 V CB -0.557 31.033 31.823 -0.388 0.000 0.654 211 V HN 0.467 nan 8.190 nan 0.000 0.451 212 L N 0.862 122.099 121.223 0.023 0.000 1.989 212 L HA -0.206 4.267 4.340 0.222 0.000 0.211 212 L C 2.718 179.662 176.870 0.122 0.000 1.071 212 L CA 2.714 57.615 54.840 0.101 0.000 0.749 212 L CB -0.598 41.575 42.059 0.190 0.000 0.890 212 L HN 0.540 nan 8.230 nan 0.000 0.431 213 S N -1.759 114.043 115.700 0.171 0.000 2.357 213 S HA -0.153 4.450 4.470 0.222 0.000 0.221 213 S C 2.097 176.790 174.600 0.156 0.000 1.031 213 S CA 0.961 59.267 58.200 0.177 0.000 0.982 213 S CB -1.110 62.236 63.200 0.244 0.000 0.853 213 S HN 0.636 nan 8.310 nan 0.000 0.458 214 S N 1.538 117.339 115.700 0.168 0.000 2.423 214 S HA -0.095 4.508 4.470 0.222 0.000 0.231 214 S C 1.592 176.277 174.600 0.143 0.000 1.014 214 S CA 0.808 59.097 58.200 0.148 0.000 0.965 214 S CB -1.067 62.218 63.200 0.142 0.000 0.785 214 S HN 0.779 nan 8.310 nan 0.000 0.495 215 H N 1.178 120.228 119.070 -0.034 0.000 2.539 215 H HA 0.188 4.877 4.556 0.222 0.000 0.269 215 H C 2.426 177.732 175.328 -0.037 0.000 0.980 215 H CA 0.558 56.566 56.048 -0.067 0.000 1.152 215 H CB 0.192 29.865 29.762 -0.148 0.000 1.407 215 H HN 0.706 nan 8.280 nan 0.000 0.564 216 S N 1.259 117.030 115.700 0.118 0.000 2.368 216 S HA -0.202 4.401 4.470 0.222 0.000 0.225 216 S C 2.040 176.665 174.600 0.042 0.000 1.030 216 S CA 1.169 59.416 58.200 0.080 0.000 0.999 216 S CB -0.048 63.207 63.200 0.091 0.000 0.844 216 S HN 0.337 nan 8.310 nan 0.000 0.459 217 K N 0.978 121.404 120.400 0.043 0.000 2.025 217 K HA -0.146 4.307 4.320 0.222 0.000 0.207 217 K C 1.619 178.231 176.600 0.020 0.000 1.049 217 K CA 1.692 57.994 56.287 0.024 0.000 0.933 217 K CB -0.379 32.146 32.500 0.042 0.000 0.714 217 K HN 0.292 nan 8.250 nan 0.000 0.438 218 D N 0.317 120.723 120.400 0.010 0.000 2.133 218 D HA -0.129 4.644 4.640 0.222 0.000 0.195 218 D C 1.963 178.299 176.300 0.060 0.000 0.997 218 D CA 1.254 55.255 54.000 0.002 0.000 0.840 218 D CB -0.220 40.534 40.800 -0.077 0.000 0.947 218 D HN 0.141 nan 8.370 nan 0.000 0.452 219 S N -0.212 115.528 115.700 0.068 0.000 2.382 219 S HA -0.089 4.514 4.470 0.222 0.000 0.228 219 S C 2.293 177.001 174.600 0.179 0.000 1.027 219 S CA 0.411 58.699 58.200 0.147 0.000 0.991 219 S CB -0.090 63.179 63.200 0.115 0.000 0.823 219 S HN 0.091 nan 8.310 nan 0.000 0.469 220 V N 2.373 122.333 119.914 0.078 0.000 2.358 220 V HA -0.159 4.095 4.120 0.222 0.000 0.246 220 V C 2.054 178.196 176.094 0.080 0.000 1.047 220 V CA 1.684 64.007 62.300 0.038 0.000 1.035 220 V CB -0.667 31.100 31.823 -0.094 0.000 0.658 220 V HN 0.370 nan 8.190 nan 0.000 0.452 221 D N -1.148 119.304 120.400 0.088 0.000 2.123 221 D HA -0.230 4.544 4.640 0.222 0.000 0.196 221 D C 1.719 178.115 176.300 0.160 0.000 0.992 221 D CA 1.399 55.458 54.000 0.098 0.000 0.833 221 D CB -0.276 40.570 40.800 0.077 0.000 0.954 221 D HN 0.617 nan 8.370 nan 0.000 0.455 222 W N 1.124 122.422 121.300 -0.004 0.000 2.355 222 W HA -0.136 4.656 4.660 0.220 0.000 0.309 222 W C 2.131 178.652 176.519 0.003 0.000 1.206 222 W CA 1.104 58.449 57.345 -0.000 0.000 1.284 222 W CB -0.319 29.143 29.460 0.004 0.000 1.145 222 W HN -0.154 nan 8.180 nan 0.000 0.502 223 M N -0.251 119.400 119.600 0.084 0.000 2.117 223 M HA -0.164 4.449 4.480 0.222 0.000 0.262 223 M C 1.853 178.106 176.300 -0.079 0.000 1.065 223 M CA 2.133 57.380 55.300 -0.089 0.000 1.114 223 M CB -1.943 30.672 32.600 0.024 0.000 1.361 223 M HN -0.074 nan 8.290 nan 0.000 0.408 224 T N 1.036 115.591 114.554 0.002 0.000 2.777 224 T HA -0.016 4.467 4.350 0.222 0.000 0.266 224 T C 1.885 176.574 174.700 -0.018 0.000 1.040 224 T CA 1.483 63.590 62.100 0.012 0.000 1.141 224 T CB -0.314 68.579 68.868 0.041 0.000 0.868 224 T HN 0.481 nan 8.240 nan 0.000 0.444 225 A N 1.353 124.158 122.820 -0.024 0.000 1.978 225 A HA -0.000 4.453 4.320 0.222 0.000 0.220 225 A C 2.187 179.713 177.584 -0.096 0.000 1.170 225 A CA 1.265 53.279 52.037 -0.040 0.000 0.636 225 A CB -0.636 18.358 19.000 -0.009 0.000 0.810 225 A HN 0.456 nan 8.150 nan 0.000 0.448 226 M N -1.634 117.859 119.600 -0.179 0.000 2.618 226 M HA 0.119 4.732 4.480 0.222 0.000 0.240 226 M C 1.300 177.507 176.300 -0.156 0.000 1.123 226 M CA 0.924 56.091 55.300 -0.221 0.000 1.060 226 M CB 0.224 32.590 32.600 -0.390 0.000 1.535 226 M HN 0.666 nan 8.290 nan 0.000 0.507 227 G N 0.206 108.946 108.800 -0.100 0.000 2.175 227 G HA2 -0.091 4.002 3.960 0.222 0.000 0.182 227 G HA3 -0.091 4.002 3.960 0.222 0.000 0.182 227 G C 0.055 174.945 174.900 -0.015 0.000 1.003 227 G CA -0.137 44.929 45.100 -0.055 0.000 0.666 227 G HN 0.606 nan 8.290 nan 0.000 0.506 228 A N 0.089 122.900 122.820 -0.014 0.000 2.322 228 A HA 0.594 5.048 4.320 0.222 0.000 0.269 228 A C -0.053 177.665 177.584 0.225 0.000 1.094 228 A CA 0.355 52.469 52.037 0.128 0.000 0.807 228 A CB 0.736 19.777 19.000 0.068 0.000 1.047 228 A HN 0.365 nan 8.150 nan 0.000 0.487 229 D N 1.839 122.461 120.400 0.369 0.000 2.454 229 D HA 0.422 5.196 4.640 0.222 0.000 0.225 229 D C -0.400 175.946 176.300 0.076 0.000 1.081 229 D CA -0.037 54.022 54.000 0.099 0.000 0.864 229 D CB 0.313 41.066 40.800 -0.078 0.000 1.040 229 D HN 0.341 nan 8.370 nan 0.000 0.517 230 L N 3.461 124.748 121.223 0.107 0.000 3.218 230 L HA 0.138 4.611 4.340 0.222 0.000 0.279 230 L C 1.849 178.811 176.870 0.153 0.000 1.287 230 L CA -0.102 54.826 54.840 0.146 0.000 1.024 230 L CB 0.532 42.700 42.059 0.181 0.000 1.409 230 L HN 0.378 nan 8.230 nan 0.000 0.580 231 T N -5.112 109.487 114.554 0.076 0.000 3.055 231 T HA -0.063 4.420 4.350 0.222 0.000 0.265 231 T C 0.623 175.326 174.700 0.006 0.000 1.111 231 T CA 0.114 62.244 62.100 0.050 0.000 1.118 231 T CB -0.051 68.833 68.868 0.026 0.000 0.909 231 T HN 0.164 nan 8.240 nan 0.000 0.501 232 D N 1.275 121.670 120.400 -0.009 0.000 2.312 232 D HA 0.384 5.157 4.640 0.222 0.000 0.252 232 D C -0.883 175.367 176.300 -0.084 0.000 1.150 232 D CA -0.321 53.656 54.000 -0.037 0.000 0.870 232 D CB 1.140 41.922 40.800 -0.032 0.000 1.153 232 D HN 0.084 nan 8.370 nan 0.000 0.457 233 V N 3.526 123.368 119.914 -0.120 0.000 2.409 233 V HA 0.791 5.044 4.120 0.222 0.000 0.291 233 V C 0.884 176.917 176.094 -0.101 0.000 1.020 233 V CA -0.727 61.452 62.300 -0.202 0.000 0.848 233 V CB 1.367 32.999 31.823 -0.319 0.000 0.990 233 V HN 0.631 nan 8.190 nan 0.000 0.430 234 G N 3.144 111.903 108.800 -0.068 0.000 2.600 234 G HA2 0.688 4.781 3.960 0.222 0.000 0.303 234 G HA3 0.688 4.781 3.960 0.222 0.000 0.303 234 G C -1.015 173.877 174.900 -0.012 0.000 1.253 234 G CA -0.935 44.147 45.100 -0.030 0.000 0.974 234 G HN 0.577 nan 8.290 nan 0.000 0.483 235 M N 0.881 120.479 119.600 -0.004 0.000 2.314 235 M HA 0.690 5.303 4.480 0.222 0.000 0.342 235 M C -0.407 175.897 176.300 0.007 0.000 1.171 235 M CA -0.346 54.957 55.300 0.004 0.000 1.098 235 M CB 0.995 33.597 32.600 0.004 0.000 1.559 235 M HN 0.355 nan 8.290 nan 0.000 0.459 236 M N 2.036 121.642 119.600 0.010 0.000 2.719 236 M HA 0.534 5.147 4.480 0.222 0.000 0.291 236 M C 0.115 176.410 176.300 -0.008 0.000 1.264 236 M CA -0.731 54.573 55.300 0.006 0.000 0.811 236 M CB 1.254 33.868 32.600 0.023 0.000 1.756 236 M HN 0.825 nan 8.290 nan 0.000 0.464 237 G N -0.438 108.348 108.800 -0.025 0.000 2.491 237 G HA2 0.405 4.498 3.960 0.222 0.000 0.238 237 G HA3 0.405 4.498 3.960 0.222 0.000 0.238 237 G C 0.800 175.676 174.900 -0.039 0.000 1.277 237 G CA 0.422 45.496 45.100 -0.043 0.000 0.851 237 G HN 1.180 nan 8.290 nan 0.000 0.573 238 G N -0.544 108.233 108.800 -0.038 0.000 2.179 238 G HA2 0.192 4.285 3.960 0.222 0.000 0.257 238 G HA3 0.192 4.285 3.960 0.222 0.000 0.257 238 G C 0.434 175.321 174.900 -0.020 0.000 1.010 238 G CA 0.647 45.725 45.100 -0.036 0.000 0.736 238 G HN 1.905 nan 8.290 nan 0.000 0.513 239 A N -0.711 122.103 122.820 -0.009 0.000 2.350 239 A HA 0.873 5.326 4.320 0.222 0.000 0.324 239 A C 1.176 178.760 177.584 0.000 0.000 1.118 239 A CA 0.781 52.819 52.037 0.002 0.000 0.783 239 A CB 1.329 20.337 19.000 0.013 0.000 1.236 239 A HN 0.677 nan 8.150 nan 0.000 0.457 240 S N -0.413 115.287 115.700 0.000 0.000 2.428 240 S HA 0.126 4.729 4.470 0.222 0.000 0.230 240 S C 0.860 175.455 174.600 -0.008 0.000 1.014 240 S CA 1.300 59.496 58.200 -0.006 0.000 0.957 240 S CB -0.487 62.707 63.200 -0.010 0.000 0.784 240 S HN 1.488 nan 8.310 nan 0.000 0.499 241 V N -1.165 118.746 119.914 -0.004 0.000 3.206 241 V HA 0.594 4.847 4.120 0.222 0.000 0.305 241 V C -1.576 174.523 176.094 0.008 0.000 1.257 241 V CA -1.642 60.656 62.300 -0.004 0.000 1.057 241 V CB 1.152 32.963 31.823 -0.019 0.000 1.075 241 V HN -0.118 nan 8.190 nan 0.000 0.443 242 N N 2.261 120.965 118.700 0.007 0.000 2.447 242 N HA 0.401 5.274 4.740 0.222 0.000 0.263 242 N C 0.580 176.098 175.510 0.014 0.000 1.226 242 N CA 0.499 53.551 53.050 0.004 0.000 0.906 242 N CB 0.270 38.751 38.487 -0.011 0.000 1.060 242 N HN 0.875 nan 8.380 nan 0.000 0.468 243 R N 0.215 120.733 120.500 0.031 0.000 2.478 243 R HA 0.377 4.850 4.340 0.222 0.000 0.377 243 R C -0.777 175.616 176.300 0.155 0.000 0.853 243 R CA -0.479 55.678 56.100 0.095 0.000 1.113 243 R CB -0.082 30.311 30.300 0.156 0.000 1.725 243 R HN 0.303 nan 8.270 nan 0.000 0.524 244 A N 2.130 124.987 122.820 0.063 0.000 2.316 244 A HA 0.358 4.811 4.320 0.222 0.000 0.311 244 A C -0.702 176.927 177.584 0.074 0.000 1.339 244 A CA -0.512 51.596 52.037 0.118 0.000 0.960 244 A CB -0.134 18.912 19.000 0.076 0.000 1.152 244 A HN 0.395 nan 8.150 nan 0.000 0.547 245 H N 2.852 121.962 119.070 0.067 0.000 2.582 245 H HA 0.539 5.227 4.556 0.220 0.000 0.345 245 H C 0.349 175.711 175.328 0.056 0.000 1.104 245 H CA 0.061 56.147 56.048 0.063 0.000 1.390 245 H CB 1.003 30.810 29.762 0.077 0.000 1.461 245 H HN 0.848 nan 8.280 nan 0.000 0.551 246 R N 1.293 121.865 120.500 0.120 0.000 2.741 246 R HA 0.353 4.826 4.340 0.222 0.000 0.274 246 R C -3.635 172.672 176.300 0.012 0.000 1.029 246 R CA -2.124 54.019 56.100 0.071 0.000 0.880 246 R CB 0.337 30.661 30.300 0.039 0.000 1.264 246 R HN 0.266 nan 8.270 nan 0.000 0.465 247 P HA 0.049 nan 4.420 nan 0.000 0.270 247 P C -0.413 176.835 177.300 -0.086 0.000 1.223 247 P CA 0.135 63.148 63.100 -0.144 0.000 0.785 247 P CB 0.292 31.808 31.700 -0.305 0.000 0.923 248 T N 1.703 116.208 114.554 -0.083 0.000 2.891 248 T HA 0.238 4.721 4.350 0.222 0.000 0.296 248 T C 1.480 176.148 174.700 -0.053 0.000 1.025 248 T CA 1.667 63.734 62.100 -0.054 0.000 1.149 248 T CB -0.677 68.163 68.868 -0.047 0.000 1.007 248 T HN 0.847 nan 8.240 nan 0.000 0.528 249 G N 2.150 110.926 108.800 -0.040 0.000 2.253 249 G HA2 -0.033 4.060 3.960 0.222 0.000 0.251 249 G HA3 -0.033 4.060 3.960 0.222 0.000 0.251 249 G C 0.889 175.762 174.900 -0.044 0.000 0.998 249 G CA 0.258 45.334 45.100 -0.040 0.000 0.621 249 G HN 2.066 nan 8.290 nan 0.000 0.524 250 G N -0.741 108.031 108.800 -0.046 0.000 2.167 250 G HA2 0.327 4.420 3.960 0.222 0.000 0.194 250 G HA3 0.327 4.420 3.960 0.222 0.000 0.194 250 G C 0.675 175.544 174.900 -0.051 0.000 1.027 250 G CA 0.933 46.007 45.100 -0.044 0.000 0.717 250 G HN 2.241 nan 8.290 nan 0.000 0.501 251 A N -0.162 122.624 122.820 -0.057 0.000 2.327 251 A HA 0.779 5.233 4.320 0.222 0.000 0.255 251 A C 1.337 178.900 177.584 -0.035 0.000 1.099 251 A CA 0.561 52.563 52.037 -0.058 0.000 0.801 251 A CB 0.253 19.213 19.000 -0.068 0.000 1.062 251 A HN 1.882 nan 8.150 nan 0.000 0.496 252 G N -0.756 108.029 108.800 -0.024 0.000 2.334 252 G HA2 0.337 4.430 3.960 0.222 0.000 0.261 252 G HA3 0.337 4.430 3.960 0.222 0.000 0.261 252 G C 0.800 175.731 174.900 0.052 0.000 1.257 252 G CA 0.289 45.396 45.100 0.011 0.000 0.935 252 G HN 1.118 nan 8.290 nan 0.000 0.480 253 V N 3.645 123.602 119.914 0.071 0.000 2.407 253 V HA -0.066 4.187 4.120 0.222 0.000 0.248 253 V C 2.559 178.733 176.094 0.133 0.000 1.055 253 V CA 2.974 65.342 62.300 0.113 0.000 1.049 253 V CB -0.728 31.162 31.823 0.112 0.000 0.662 253 V HN 0.777 nan 8.190 nan 0.000 0.455 254 G N -0.541 108.321 108.800 0.103 0.000 2.484 254 G HA2 -0.235 3.858 3.960 0.222 0.000 0.215 254 G HA3 -0.235 3.858 3.960 0.222 0.000 0.215 254 G C 1.804 176.759 174.900 0.092 0.000 1.219 254 G CA 1.046 46.201 45.100 0.093 0.000 0.791 254 G HN 0.726 nan 8.290 nan 0.000 0.550 255 A N -0.217 122.669 122.820 0.109 0.000 1.940 255 A HA -0.147 4.307 4.320 0.222 0.000 0.219 255 A C 2.126 179.770 177.584 0.100 0.000 1.176 255 A CA 2.026 54.129 52.037 0.111 0.000 0.631 255 A CB -0.862 18.229 19.000 0.152 0.000 0.814 255 A HN 0.620 nan 8.150 nan 0.000 0.446 256 H N -0.438 118.647 119.070 0.026 0.000 2.276 256 H HA -0.093 4.595 4.556 0.221 0.000 0.301 256 H C 2.094 177.420 175.328 -0.004 0.000 1.073 256 H CA 2.034 58.089 56.048 0.011 0.000 1.311 256 H CB -0.081 29.691 29.762 0.016 0.000 1.379 256 H HN 0.214 nan 8.280 nan 0.000 0.494 257 V N 0.916 120.794 119.914 -0.061 0.000 2.324 257 V HA -0.248 4.005 4.120 0.222 0.000 0.250 257 V C 2.888 178.892 176.094 -0.150 0.000 1.060 257 V CA 1.575 63.797 62.300 -0.130 0.000 1.042 257 V CB -0.477 31.355 31.823 0.014 0.000 0.650 257 V HN 0.289 nan 8.190 nan 0.000 0.450 258 V N -0.537 119.322 119.914 -0.091 0.000 2.515 258 V HA -0.259 3.994 4.120 0.222 0.000 0.250 258 V C 2.368 178.333 176.094 -0.215 0.000 1.058 258 V CA 1.982 64.201 62.300 -0.135 0.000 1.064 258 V CB -0.580 31.213 31.823 -0.050 0.000 0.675 258 V HN 0.574 nan 8.190 nan 0.000 0.461 259 Q N 0.322 120.026 119.800 -0.160 0.000 2.079 259 Q HA -0.144 4.329 4.340 0.222 0.000 0.200 259 Q C 2.084 177.991 176.000 -0.153 0.000 0.974 259 Q CA 2.112 57.843 55.803 -0.120 0.000 0.840 259 Q CB -0.484 28.213 28.738 -0.068 0.000 0.898 259 Q HN 0.431 nan 8.270 nan 0.000 0.430 260 V N 0.497 120.252 119.914 -0.265 0.000 2.295 260 V HA -0.274 3.979 4.120 0.222 0.000 0.246 260 V C 2.329 178.256 176.094 -0.277 0.000 1.049 260 V CA 1.880 64.013 62.300 -0.278 0.000 1.024 260 V CB -0.635 30.973 31.823 -0.359 0.000 0.648 260 V HN 0.386 nan 8.190 nan 0.000 0.447 261 L N -1.317 119.712 121.223 -0.323 0.000 2.046 261 L HA -0.218 4.255 4.340 0.222 0.000 0.208 261 L C 2.497 179.042 176.870 -0.541 0.000 1.077 261 L CA 2.071 56.678 54.840 -0.388 0.000 0.747 261 L CB -0.705 41.130 42.059 -0.372 0.000 0.896 261 L HN 0.441 nan 8.230 nan 0.000 0.432 262 Y N 1.049 120.872 120.300 -0.794 0.000 2.163 262 Y HA -0.269 4.414 4.550 0.223 0.000 0.288 262 Y C 2.290 178.034 175.900 -0.259 0.000 1.136 262 Y CA 1.700 59.410 58.100 -0.651 0.000 1.147 262 Y CB -0.237 37.924 38.460 -0.499 0.000 0.987 262 Y HN 0.187 nan 8.280 nan 0.000 0.509 263 D N 0.022 120.268 120.400 -0.257 0.000 2.123 263 D HA -0.213 4.560 4.640 0.222 0.000 0.196 263 D C 1.804 177.952 176.300 -0.253 0.000 0.992 263 D CA 1.405 55.257 54.000 -0.247 0.000 0.833 263 D CB -0.428 40.309 40.800 -0.106 0.000 0.954 263 D HN 0.492 nan 8.370 nan 0.000 0.455 264 N N 0.392 118.953 118.700 -0.230 0.000 2.188 264 N HA -0.094 4.779 4.740 0.222 0.000 0.184 264 N C 1.778 177.200 175.510 -0.147 0.000 1.018 264 N CA 1.039 53.978 53.050 -0.184 0.000 0.858 264 N CB 0.040 38.403 38.487 -0.207 0.000 0.989 264 N HN 0.085 nan 8.380 nan 0.000 0.426 265 A N 1.003 123.735 122.820 -0.146 0.000 1.902 265 A HA -0.075 4.379 4.320 0.222 0.000 0.217 265 A C 2.514 180.032 177.584 -0.110 0.000 1.181 265 A CA 1.109 53.122 52.037 -0.041 0.000 0.623 265 A CB -0.752 18.335 19.000 0.145 0.000 0.818 265 A HN 0.094 nan 8.150 nan 0.000 0.443 266 V N 0.323 120.082 119.914 -0.259 0.000 2.407 266 V HA -0.251 4.003 4.120 0.222 0.000 0.248 266 V C 3.181 179.192 176.094 -0.138 0.000 1.055 266 V CA 2.640 64.793 62.300 -0.245 0.000 1.049 266 V CB -1.157 30.418 31.823 -0.412 0.000 0.662 266 V HN 0.744 nan 8.190 nan 0.000 0.455 267 K N 0.203 120.525 120.400 -0.131 0.000 2.209 267 K HA -0.130 4.323 4.320 0.222 0.000 0.204 267 K C 2.027 178.595 176.600 -0.054 0.000 1.048 267 K CA 1.478 57.715 56.287 -0.083 0.000 0.940 267 K CB -0.614 31.837 32.500 -0.083 0.000 0.729 267 K HN 0.593 nan 8.250 nan 0.000 0.451 268 R N -0.302 120.170 120.500 -0.047 0.000 2.334 268 R HA 0.143 4.616 4.340 0.222 0.000 0.220 268 R C -0.292 176.002 176.300 -0.010 0.000 0.917 268 R CA 0.268 56.356 56.100 -0.019 0.000 1.073 268 R CB -0.176 30.122 30.300 -0.004 0.000 1.056 268 R HN 0.669 nan 8.270 nan 0.000 0.506 269 N N 0.803 119.490 118.700 -0.021 0.000 2.740 269 N HA -0.187 4.687 4.740 0.222 0.000 0.248 269 N C -0.827 174.688 175.510 0.007 0.000 1.062 269 N CA 0.298 53.343 53.050 -0.009 0.000 0.704 269 N CB -1.143 37.342 38.487 -0.002 0.000 0.968 269 N HN 0.282 nan 8.380 nan 0.000 0.547 270 I N 0.522 121.099 120.570 0.012 0.000 2.533 270 I HA -0.033 4.270 4.170 0.222 0.000 0.284 270 I C 0.840 176.981 176.117 0.040 0.000 1.109 270 I CA 0.016 61.336 61.300 0.034 0.000 1.412 270 I CB 0.321 38.354 38.000 0.055 0.000 1.396 270 I HN 0.162 nan 8.210 nan 0.000 0.543 271 D N 7.678 128.103 120.400 0.042 0.000 2.346 271 D HA 0.074 4.847 4.640 0.222 0.000 0.267 271 D C -0.829 175.503 176.300 0.053 0.000 1.320 271 D CA -0.140 53.889 54.000 0.050 0.000 0.951 271 D CB 0.414 41.244 40.800 0.051 0.000 1.079 271 D HN 0.184 nan 8.370 nan 0.000 0.509 272 L N 4.802 126.064 121.223 0.065 0.000 2.287 272 L HA 0.462 4.935 4.340 0.222 0.000 0.287 272 L C -0.689 176.228 176.870 0.078 0.000 1.022 272 L CA -0.440 54.440 54.840 0.066 0.000 0.814 272 L CB 1.068 43.196 42.059 0.114 0.000 1.217 272 L HN 0.198 nan 8.230 nan 0.000 0.420 273 R N 6.193 126.731 120.500 0.064 0.000 2.393 273 R HA 0.607 5.080 4.340 0.222 0.000 0.315 273 R C -0.800 175.542 176.300 0.071 0.000 0.952 273 R CA -0.853 55.295 56.100 0.081 0.000 0.842 273 R CB 1.623 31.983 30.300 0.099 0.000 1.163 273 R HN 0.529 nan 8.270 nan 0.000 0.450 274 M N 1.566 121.219 119.600 0.088 0.000 2.368 274 M HA 0.227 4.840 4.480 0.222 0.000 0.311 274 M C 0.549 176.910 176.300 0.102 0.000 1.168 274 M CA -0.544 54.807 55.300 0.084 0.000 1.044 274 M CB 0.478 33.133 32.600 0.092 0.000 1.506 274 M HN 0.596 nan 8.290 nan 0.000 0.475 275 N N 0.148 118.900 118.700 0.086 0.000 2.727 275 N HA -0.138 4.735 4.740 0.222 0.000 0.249 275 N C -0.967 174.555 175.510 0.021 0.000 1.048 275 N CA 0.712 53.800 53.050 0.063 0.000 0.714 275 N CB -1.439 37.126 38.487 0.129 0.000 0.959 275 N HN 0.665 nan 8.380 nan 0.000 0.544 276 T N 0.678 115.240 114.554 0.013 0.000 2.892 276 T HA 0.282 4.765 4.350 0.222 0.000 0.311 276 T C 0.297 174.970 174.700 -0.044 0.000 1.033 276 T CA -0.587 61.504 62.100 -0.015 0.000 0.991 276 T CB 1.900 70.785 68.868 0.028 0.000 0.981 276 T HN 0.183 nan 8.240 nan 0.000 0.457 277 R N 2.087 122.541 120.500 -0.076 0.000 2.265 277 R HA 0.597 5.070 4.340 0.222 0.000 0.319 277 R C 0.539 176.801 176.300 -0.063 0.000 1.006 277 R CA -0.464 55.600 56.100 -0.060 0.000 0.880 277 R CB 0.704 30.968 30.300 -0.061 0.000 1.077 277 R HN 0.728 nan 8.270 nan 0.000 0.454 278 G N 4.438 113.216 108.800 -0.037 0.000 2.361 278 G HA2 0.200 4.293 3.960 0.222 0.000 0.260 278 G HA3 0.200 4.293 3.960 0.222 0.000 0.260 278 G C 0.521 175.417 174.900 -0.008 0.000 1.261 278 G CA -0.481 44.604 45.100 -0.025 0.000 0.897 278 G HN 0.567 nan 8.290 nan 0.000 0.499 279 I N 0.773 121.347 120.570 0.008 0.000 3.443 279 I HA 0.249 4.552 4.170 0.222 0.000 0.277 279 I C 0.822 176.950 176.117 0.018 0.000 1.169 279 I CA 0.798 62.116 61.300 0.030 0.000 1.419 279 I CB -0.066 37.991 38.000 0.094 0.000 1.331 279 I HN 0.493 nan 8.210 nan 0.000 0.458 280 E N 1.250 121.458 120.200 0.013 0.000 2.287 280 E HA 0.352 4.835 4.350 0.222 0.000 0.274 280 E C -1.401 175.198 176.600 -0.002 0.000 0.896 280 E CA -0.222 56.175 56.400 -0.005 0.000 0.788 280 E CB 2.813 32.501 29.700 -0.022 0.000 1.244 280 E HN -0.190 nan 8.360 nan 0.000 0.408 281 V N 5.364 125.275 119.914 -0.004 0.000 2.637 281 V HA 0.180 4.434 4.120 0.222 0.000 0.296 281 V C 0.297 176.383 176.094 -0.014 0.000 1.046 281 V CA 0.034 62.337 62.300 0.005 0.000 1.066 281 V CB 0.616 32.440 31.823 0.001 0.000 0.968 281 V HN 0.570 nan 8.190 nan 0.000 0.483 282 L N 5.928 127.147 121.223 -0.008 0.000 2.317 282 L HA 0.611 5.085 4.340 0.222 0.000 0.281 282 L C 0.034 176.890 176.870 -0.023 0.000 1.024 282 L CA -0.557 54.254 54.840 -0.050 0.000 0.810 282 L CB 1.277 43.271 42.059 -0.109 0.000 1.240 282 L HN 0.556 nan 8.230 nan 0.000 0.427 283 K N 1.096 121.473 120.400 -0.039 0.000 2.328 283 K HA 0.385 4.838 4.320 0.222 0.000 0.246 283 K C -1.057 175.531 176.600 -0.020 0.000 0.955 283 K CA -0.975 55.304 56.287 -0.014 0.000 0.817 283 K CB 2.203 34.693 32.500 -0.016 0.000 1.208 283 K HN 0.596 nan 8.250 nan 0.000 0.432 284 D N -0.311 120.092 120.400 0.006 0.000 2.425 284 D HA -0.065 4.708 4.640 0.222 0.000 0.274 284 D C 0.508 176.806 176.300 -0.004 0.000 1.242 284 D CA -0.193 53.808 54.000 0.003 0.000 1.060 284 D CB 0.065 40.881 40.800 0.028 0.000 1.112 284 D HN 0.626 nan 8.370 nan 0.000 0.561 285 D N -1.995 118.404 120.400 -0.001 0.000 2.348 285 D HA -0.105 4.668 4.640 0.222 0.000 0.216 285 D C 0.778 177.079 176.300 0.001 0.000 0.970 285 D CA 0.692 54.689 54.000 -0.004 0.000 0.889 285 D CB -0.142 40.657 40.800 -0.003 0.000 0.912 285 D HN 0.282 nan 8.370 nan 0.000 0.524 286 K N -0.211 120.194 120.400 0.009 0.000 2.440 286 K HA 0.290 4.743 4.320 0.222 0.000 0.206 286 K C 1.039 177.647 176.600 0.013 0.000 1.025 286 K CA 0.297 56.591 56.287 0.012 0.000 1.135 286 K CB 1.016 33.528 32.500 0.019 0.000 0.856 286 K HN 0.248 nan 8.250 nan 0.000 0.502 287 G N 2.691 111.496 108.800 0.007 0.000 2.148 287 G HA2 -0.301 3.792 3.960 0.222 0.000 0.254 287 G HA3 -0.301 3.792 3.960 0.222 0.000 0.254 287 G C 0.314 175.222 174.900 0.013 0.000 0.981 287 G CA 0.935 46.037 45.100 0.003 0.000 0.670 287 G HN 0.465 nan 8.290 nan 0.000 0.528 288 T N -2.353 112.222 114.554 0.037 0.000 2.934 288 T HA 0.681 5.164 4.350 0.222 0.000 0.283 288 T C 0.788 175.527 174.700 0.065 0.000 1.005 288 T CA 0.026 62.164 62.100 0.064 0.000 1.041 288 T CB 2.089 71.032 68.868 0.125 0.000 1.042 288 T HN 1.725 nan 8.240 nan 0.000 0.505 289 V N 3.039 122.994 119.914 0.069 0.000 2.655 289 V HA 0.338 4.591 4.120 0.222 0.000 0.300 289 V C 0.895 177.060 176.094 0.119 0.000 1.044 289 V CA 0.416 62.761 62.300 0.074 0.000 1.095 289 V CB 0.228 32.086 31.823 0.058 0.000 0.952 289 V HN 1.155 nan 8.190 nan 0.000 0.485 290 K N 4.214 124.679 120.400 0.109 0.000 2.402 290 K HA 0.670 5.123 4.320 0.222 0.000 0.203 290 K C 0.485 177.225 176.600 0.233 0.000 1.077 290 K CA 0.290 56.669 56.287 0.153 0.000 1.051 290 K CB 0.882 33.454 32.500 0.120 0.000 0.907 290 K HN 1.271 nan 8.250 nan 0.000 0.554 291 G N 1.113 110.035 108.800 0.204 0.000 2.344 291 G HA2 0.278 4.372 3.960 0.222 0.000 0.282 291 G HA3 0.278 4.372 3.960 0.222 0.000 0.282 291 G C -2.199 172.818 174.900 0.196 0.000 1.281 291 G CA -0.649 44.618 45.100 0.279 0.000 0.877 291 G HN 0.141 nan 8.290 nan 0.000 0.494 292 I N -0.323 120.388 120.570 0.235 0.000 2.680 292 I HA 0.602 4.905 4.170 0.222 0.000 0.291 292 I C -1.435 174.777 176.117 0.158 0.000 1.244 292 I CA -1.035 60.347 61.300 0.137 0.000 1.042 292 I CB 1.850 39.903 38.000 0.087 0.000 1.277 292 I HN 0.742 nan 8.210 nan 0.000 0.423 293 L N 9.093 130.373 121.223 0.095 0.000 2.331 293 L HA 0.639 5.112 4.340 0.222 0.000 0.278 293 L C -0.703 176.180 176.870 0.022 0.000 1.106 293 L CA 0.170 55.067 54.840 0.095 0.000 0.824 293 L CB 1.304 43.396 42.059 0.054 0.000 1.142 293 L HN 0.422 nan 8.230 nan 0.000 0.443 294 V N 2.258 122.112 119.914 -0.099 0.000 3.046 294 V HA 0.668 4.921 4.120 0.222 0.000 0.316 294 V C -0.755 175.207 176.094 -0.221 0.000 1.104 294 V CA -1.031 61.145 62.300 -0.208 0.000 1.006 294 V CB 1.822 33.415 31.823 -0.384 0.000 1.058 294 V HN 0.846 nan 8.190 nan 0.000 0.440 295 K N 1.538 121.786 120.400 -0.254 0.000 2.559 295 K HA 0.625 5.079 4.320 0.222 0.000 0.249 295 K C -0.058 176.378 176.600 -0.273 0.000 0.958 295 K CA -0.247 55.787 56.287 -0.423 0.000 0.901 295 K CB 1.173 33.337 32.500 -0.560 0.000 1.124 295 K HN 1.241 nan 8.250 nan 0.000 0.437 296 G N 3.519 112.207 108.800 -0.187 0.000 2.339 296 G HA2 0.103 4.196 3.960 0.222 0.000 0.287 296 G HA3 0.103 4.196 3.960 0.222 0.000 0.287 296 G C 0.717 175.539 174.900 -0.131 0.000 1.163 296 G CA -0.557 44.515 45.100 -0.046 0.000 0.872 296 G HN 0.876 nan 8.290 nan 0.000 0.464 297 M N 2.779 122.264 119.600 -0.192 0.000 2.149 297 M HA -0.124 4.489 4.480 0.222 0.000 0.261 297 M C 1.328 177.331 176.300 -0.496 0.000 1.064 297 M CA 1.828 56.880 55.300 -0.414 0.000 1.102 297 M CB -0.078 32.146 32.600 -0.627 0.000 1.369 297 M HN 0.705 nan 8.290 nan 0.000 0.408 298 Y N -1.326 118.983 120.300 0.015 0.000 2.441 298 Y HA 0.133 4.816 4.550 0.222 0.000 0.288 298 Y C 1.977 177.891 175.900 0.025 0.000 1.118 298 Y CA 0.190 58.306 58.100 0.028 0.000 1.215 298 Y CB 0.067 38.555 38.460 0.045 0.000 1.118 298 Y HN 0.015 nan 8.280 nan 0.000 0.547 299 K N 0.328 120.810 120.400 0.138 0.000 2.361 299 K HA 0.288 4.741 4.320 0.222 0.000 0.196 299 K C 0.819 177.471 176.600 0.087 0.000 1.039 299 K CA 0.638 56.985 56.287 0.100 0.000 1.001 299 K CB -0.152 32.396 32.500 0.081 0.000 0.795 299 K HN 0.375 nan 8.250 nan 0.000 0.495 300 G N -0.265 108.553 108.800 0.030 0.000 2.627 300 G HA2 -0.267 3.827 3.960 0.222 0.000 0.214 300 G HA3 -0.267 3.827 3.960 0.222 0.000 0.214 300 G C -0.897 174.005 174.900 0.004 0.000 1.331 300 G CA -0.706 44.389 45.100 -0.008 0.000 0.891 300 G HN 0.058 nan 8.290 nan 0.000 0.539 301 Y N 0.539 120.896 120.300 0.095 0.000 2.346 301 Y HA 0.560 5.243 4.550 0.222 0.000 0.330 301 Y C 0.940 176.963 175.900 0.204 0.000 1.178 301 Y CA 1.281 59.427 58.100 0.076 0.000 1.331 301 Y CB 1.011 39.505 38.460 0.056 0.000 1.253 301 Y HN 0.857 nan 8.280 nan 0.000 0.529 302 Y N 0.309 120.755 120.300 0.244 0.000 2.677 302 Y HA 0.519 5.203 4.550 0.222 0.000 0.334 302 Y C -1.850 174.234 175.900 0.307 0.000 1.196 302 Y CA -2.440 55.793 58.100 0.222 0.000 1.059 302 Y CB 0.826 39.321 38.460 0.057 0.000 1.315 302 Y HN 0.609 nan 8.280 nan 0.000 0.455 303 W N 1.370 122.818 121.300 0.247 0.000 2.781 303 W HA 0.845 5.637 4.660 0.221 0.000 0.345 303 W C -2.308 174.360 176.519 0.248 0.000 1.085 303 W CA -1.633 55.790 57.345 0.130 0.000 1.198 303 W CB 1.047 30.563 29.460 0.093 0.000 1.423 303 W HN 0.540 nan 8.180 nan 0.000 0.532 304 V N 3.113 123.188 119.914 0.268 0.000 2.417 304 V HA 0.252 4.505 4.120 0.222 0.000 0.291 304 V C 0.133 176.319 176.094 0.152 0.000 1.024 304 V CA -0.992 61.372 62.300 0.107 0.000 0.861 304 V CB 1.390 33.309 31.823 0.159 0.000 0.985 304 V HN 0.534 nan 8.190 nan 0.000 0.436 305 K N 3.757 124.109 120.400 -0.079 0.000 2.258 305 K HA 0.752 5.205 4.320 0.222 0.000 0.284 305 K C -0.433 176.237 176.600 0.118 0.000 1.051 305 K CA -0.023 56.324 56.287 0.100 0.000 0.923 305 K CB 1.032 33.491 32.500 -0.069 0.000 1.046 305 K HN 0.918 nan 8.250 nan 0.000 0.474 306 A N 3.442 126.367 122.820 0.176 0.000 2.608 306 A HA 0.237 4.691 4.320 0.222 0.000 0.292 306 A C -0.511 177.175 177.584 0.169 0.000 1.066 306 A CA -0.770 51.353 52.037 0.144 0.000 0.676 306 A CB 1.167 20.246 19.000 0.132 0.000 1.277 306 A HN 0.801 nan 8.150 nan 0.000 0.413 307 D N 0.287 120.790 120.400 0.173 0.000 2.149 307 D HA 0.261 5.034 4.640 0.222 0.000 0.201 307 D C 0.862 177.348 176.300 0.309 0.000 0.972 307 D CA 2.132 56.276 54.000 0.240 0.000 0.835 307 D CB 0.215 41.155 40.800 0.232 0.000 0.966 307 D HN 0.860 nan 8.370 nan 0.000 0.476 308 A N 0.034 122.996 122.820 0.236 0.000 2.475 308 A HA 0.586 5.040 4.320 0.222 0.000 0.301 308 A C -1.092 176.585 177.584 0.155 0.000 1.059 308 A CA -0.534 51.626 52.037 0.205 0.000 0.710 308 A CB 2.167 21.305 19.000 0.231 0.000 1.288 308 A HN -0.098 nan 8.150 nan 0.000 0.408 309 V N 2.705 122.709 119.914 0.150 0.000 2.531 309 V HA 0.438 4.691 4.120 0.222 0.000 0.301 309 V C -0.645 175.538 176.094 0.147 0.000 1.034 309 V CA -0.197 62.173 62.300 0.117 0.000 0.865 309 V CB 1.586 33.459 31.823 0.083 0.000 0.995 309 V HN 0.736 nan 8.190 nan 0.000 0.424 310 I N 5.643 126.281 120.570 0.114 0.000 2.355 310 I HA 0.339 4.642 4.170 0.222 0.000 0.288 310 I C -0.960 175.203 176.117 0.077 0.000 0.999 310 I CA -0.716 60.656 61.300 0.121 0.000 1.163 310 I CB 1.608 39.649 38.000 0.069 0.000 1.316 310 I HN 0.292 nan 8.210 nan 0.000 0.454 311 L N 6.352 127.620 121.223 0.074 0.000 2.265 311 L HA 0.435 4.909 4.340 0.222 0.000 0.288 311 L C 0.616 177.513 176.870 0.044 0.000 1.058 311 L CA 0.030 54.897 54.840 0.044 0.000 0.809 311 L CB 1.046 43.123 42.059 0.031 0.000 1.179 311 L HN 0.713 nan 8.230 nan 0.000 0.429 312 A N 1.641 124.481 122.820 0.033 0.000 2.959 312 A HA 0.326 4.780 4.320 0.222 0.000 0.280 312 A C 0.942 178.540 177.584 0.023 0.000 0.953 312 A CA 0.155 52.214 52.037 0.037 0.000 1.047 312 A CB -0.328 18.696 19.000 0.040 0.000 1.147 312 A HN 0.696 nan 8.150 nan 0.000 0.489 313 T N -3.188 111.378 114.554 0.019 0.000 3.129 313 T HA 0.459 4.942 4.350 0.222 0.000 0.251 313 T C 1.219 175.927 174.700 0.013 0.000 1.117 313 T CA 0.889 62.998 62.100 0.014 0.000 1.034 313 T CB -0.161 68.716 68.868 0.015 0.000 0.968 313 T HN 2.025 nan 8.240 nan 0.000 0.526 314 G N 0.161 108.965 108.800 0.007 0.000 2.632 314 G HA2 0.231 4.324 3.960 0.222 0.000 0.224 314 G HA3 0.231 4.324 3.960 0.222 0.000 0.224 314 G C 0.080 174.961 174.900 -0.031 0.000 1.341 314 G CA -0.509 44.579 45.100 -0.019 0.000 0.880 314 G HN 0.911 nan 8.290 nan 0.000 0.566 315 G N -1.783 106.961 108.800 -0.092 0.000 2.583 315 G HA2 0.774 4.867 3.960 0.222 0.000 0.280 315 G HA3 0.774 4.867 3.960 0.222 0.000 0.280 315 G C 0.241 175.155 174.900 0.023 0.000 1.376 315 G CA 0.278 45.315 45.100 -0.105 0.000 1.043 315 G HN 1.739 nan 8.290 nan 0.000 0.538 316 F N -2.173 117.726 119.950 -0.085 0.000 2.814 316 F HA 0.625 5.294 4.527 0.236 0.000 0.326 316 F C 1.487 177.265 175.800 -0.037 0.000 1.159 316 F CA -0.240 57.731 58.000 -0.048 0.000 1.234 316 F CB 0.274 39.252 39.000 -0.036 0.000 1.016 316 F HN 0.372 nan 8.300 nan 0.000 0.510 317 A N 0.746 123.410 122.820 -0.260 0.000 2.121 317 A HA -0.104 4.349 4.320 0.222 0.000 0.218 317 A C 2.184 179.746 177.584 -0.037 0.000 1.154 317 A CA 1.426 53.344 52.037 -0.199 0.000 0.679 317 A CB -0.353 18.522 19.000 -0.208 0.000 0.795 317 A HN 0.368 nan 8.150 nan 0.000 0.458 318 K N 0.636 121.040 120.400 0.006 0.000 2.296 318 K HA -0.029 4.424 4.320 0.222 0.000 0.200 318 K C 0.587 177.232 176.600 0.074 0.000 1.048 318 K CA 0.466 56.777 56.287 0.039 0.000 0.966 318 K CB -0.171 32.352 32.500 0.038 0.000 0.754 318 K HN 0.338 nan 8.250 nan 0.000 0.466 319 N N 1.583 120.353 118.700 0.117 0.000 2.739 319 N HA -0.028 4.845 4.740 0.222 0.000 0.266 319 N C 0.041 175.632 175.510 0.135 0.000 1.168 319 N CA 0.155 53.284 53.050 0.132 0.000 1.055 319 N CB -0.359 38.227 38.487 0.166 0.000 1.393 319 N HN 0.304 nan 8.380 nan 0.000 0.514 320 N N 1.810 120.567 118.700 0.094 0.000 2.223 320 N HA -0.183 4.690 4.740 0.222 0.000 0.185 320 N C 1.225 176.779 175.510 0.074 0.000 1.016 320 N CA 0.815 53.916 53.050 0.085 0.000 0.863 320 N CB 0.268 38.801 38.487 0.077 0.000 0.983 320 N HN 0.666 nan 8.380 nan 0.000 0.429 321 E N 1.001 121.237 120.200 0.060 0.000 2.051 321 E HA -0.219 4.264 4.350 0.222 0.000 0.192 321 E C 2.220 178.841 176.600 0.034 0.000 0.991 321 E CA 0.874 57.296 56.400 0.038 0.000 0.799 321 E CB -0.081 29.633 29.700 0.023 0.000 0.748 321 E HN 0.239 nan 8.360 nan 0.000 0.449 322 R N 0.068 120.593 120.500 0.042 0.000 2.075 322 R HA -0.110 4.363 4.340 0.222 0.000 0.232 322 R C 2.395 178.761 176.300 0.110 0.000 1.126 322 R CA 1.332 57.438 56.100 0.009 0.000 0.963 322 R CB -0.182 30.061 30.300 -0.096 0.000 0.858 322 R HN 0.133 nan 8.270 nan 0.000 0.435 323 V N 1.038 121.084 119.914 0.219 0.000 2.252 323 V HA -0.294 3.959 4.120 0.222 0.000 0.249 323 V C 2.444 178.592 176.094 0.089 0.000 1.056 323 V CA 2.122 64.549 62.300 0.212 0.000 1.022 323 V CB -0.779 31.123 31.823 0.132 0.000 0.641 323 V HN 0.555 nan 8.190 nan 0.000 0.445 324 A N -0.803 122.047 122.820 0.050 0.000 1.972 324 A HA -0.244 4.209 4.320 0.222 0.000 0.219 324 A C 2.258 179.847 177.584 0.008 0.000 1.169 324 A CA 1.939 53.986 52.037 0.016 0.000 0.635 324 A CB -0.452 18.558 19.000 0.018 0.000 0.810 324 A HN 0.564 nan 8.150 nan 0.000 0.446 325 K N -0.656 119.750 120.400 0.010 0.000 2.097 325 K HA -0.037 4.416 4.320 0.222 0.000 0.206 325 K C 1.641 178.235 176.600 -0.010 0.000 1.049 325 K CA 1.437 57.719 56.287 -0.007 0.000 0.933 325 K CB -0.262 32.224 32.500 -0.023 0.000 0.717 325 K HN 0.483 nan 8.250 nan 0.000 0.442 326 L N -0.314 120.915 121.223 0.008 0.000 2.307 326 L HA 0.012 4.485 4.340 0.222 0.000 0.211 326 L C 0.491 177.351 176.870 -0.017 0.000 1.099 326 L CA 0.423 55.262 54.840 -0.001 0.000 0.816 326 L CB 0.338 42.426 42.059 0.049 0.000 0.952 326 L HN 0.064 nan 8.230 nan 0.000 0.455 327 D N -1.239 119.153 120.400 -0.013 0.000 2.364 327 D HA 0.186 4.959 4.640 0.222 0.000 0.251 327 D C -2.066 174.204 176.300 -0.049 0.000 1.282 327 D CA -1.573 52.405 54.000 -0.037 0.000 0.927 327 D CB 1.484 42.256 40.800 -0.047 0.000 1.267 327 D HN -0.203 nan 8.370 nan 0.000 0.531 328 P HA -0.143 nan 4.420 nan 0.000 0.219 328 P C 1.441 178.711 177.300 -0.050 0.000 1.146 328 P CA 0.991 64.072 63.100 -0.032 0.000 0.808 328 P CB 0.251 31.940 31.700 -0.019 0.000 0.779 329 S N -1.176 114.478 115.700 -0.076 0.000 2.474 329 S HA -0.068 4.535 4.470 0.222 0.000 0.235 329 S C 1.527 175.964 174.600 -0.272 0.000 0.997 329 S CA 0.855 58.992 58.200 -0.107 0.000 0.949 329 S CB -1.276 61.870 63.200 -0.091 0.000 0.766 329 S HN 0.139 nan 8.310 nan 0.000 0.517 330 L N 0.481 121.506 121.223 -0.330 0.000 2.628 330 L HA 0.324 4.797 4.340 0.222 0.000 0.229 330 L C 0.962 177.676 176.870 -0.259 0.000 1.137 330 L CA -0.245 54.216 54.840 -0.631 0.000 0.909 330 L CB -0.130 41.664 42.059 -0.442 0.000 1.137 330 L HN 0.217 nan 8.230 nan 0.000 0.470 331 K N 0.864 121.232 120.400 -0.054 0.000 2.451 331 K HA 0.176 4.629 4.320 0.222 0.000 0.280 331 K C 1.199 177.916 176.600 0.195 0.000 1.020 331 K CA 1.025 57.351 56.287 0.065 0.000 1.008 331 K CB 0.405 32.934 32.500 0.048 0.000 0.917 331 K HN 0.198 nan 8.250 nan 0.000 0.478 332 G N 3.247 112.158 108.800 0.184 0.000 2.199 332 G HA2 -0.263 3.830 3.960 0.222 0.000 0.254 332 G HA3 -0.263 3.830 3.960 0.222 0.000 0.254 332 G C -0.149 174.890 174.900 0.232 0.000 0.982 332 G CA -0.096 45.111 45.100 0.177 0.000 0.632 332 G HN 0.497 nan 8.290 nan 0.000 0.529 333 F N 1.022 120.978 119.950 0.010 0.000 2.450 333 F HA 0.577 5.192 4.527 0.146 0.000 0.339 333 F C 1.517 177.319 175.800 0.003 0.000 1.146 333 F CA -0.973 57.031 58.000 0.007 0.000 1.267 333 F CB 0.426 39.437 39.000 0.018 0.000 1.178 333 F HN 0.034 nan 8.300 nan 0.000 0.585 334 I N 1.169 121.799 120.570 0.101 0.000 2.720 334 I HA 0.114 4.417 4.170 0.222 0.000 0.287 334 I C 0.458 176.625 176.117 0.083 0.000 1.090 334 I CA 0.030 61.359 61.300 0.049 0.000 1.384 334 I CB 1.047 39.032 38.000 -0.024 0.000 1.420 334 I HN 0.469 nan 8.210 nan 0.000 0.575 335 S N 1.245 116.972 115.700 0.046 0.000 2.638 335 S HA 0.325 4.928 4.470 0.222 0.000 0.298 335 S C 0.769 175.376 174.600 0.011 0.000 1.111 335 S CA -0.416 57.811 58.200 0.045 0.000 1.027 335 S CB 1.376 64.595 63.200 0.031 0.000 1.064 335 S HN 0.750 nan 8.310 nan 0.000 0.525 336 T N 0.279 114.852 114.554 0.031 0.000 3.107 336 T HA 0.244 4.727 4.350 0.222 0.000 0.249 336 T C 0.495 175.196 174.700 0.001 0.000 1.096 336 T CA -0.050 62.058 62.100 0.014 0.000 1.012 336 T CB -0.600 68.328 68.868 0.100 0.000 0.977 336 T HN 0.534 nan 8.240 nan 0.000 0.527 337 N N 2.216 120.909 118.700 -0.012 0.000 2.445 337 N HA 0.281 5.154 4.740 0.222 0.000 0.264 337 N C -0.133 175.367 175.510 -0.016 0.000 1.227 337 N CA -0.737 52.298 53.050 -0.024 0.000 0.963 337 N CB 0.754 39.218 38.487 -0.037 0.000 1.188 337 N HN 0.465 nan 8.380 nan 0.000 0.491 338 Q N 0.866 120.668 119.800 0.004 0.000 2.421 338 Q HA 0.138 4.611 4.340 0.222 0.000 0.255 338 Q C -2.039 173.976 176.000 0.025 0.000 1.013 338 Q CA -0.803 55.018 55.803 0.031 0.000 0.895 338 Q CB 0.252 29.034 28.738 0.072 0.000 1.271 338 Q HN 0.334 nan 8.270 nan 0.000 0.460 339 P HA -0.108 nan 4.420 nan 0.000 0.220 339 P C 0.568 177.938 177.300 0.117 0.000 1.148 339 P CA 1.650 64.794 63.100 0.074 0.000 0.803 339 P CB 0.016 31.796 31.700 0.132 0.000 0.782 340 G N -0.367 108.507 108.800 0.124 0.000 3.233 340 G HA2 0.251 4.344 3.960 0.222 0.000 0.227 340 G HA3 0.251 4.344 3.960 0.222 0.000 0.227 340 G C 0.769 175.713 174.900 0.073 0.000 1.175 340 G CA 0.132 45.295 45.100 0.104 0.000 0.781 340 G HN 0.371 nan 8.290 nan 0.000 0.542 341 A N 1.025 123.879 122.820 0.057 0.000 3.091 341 A HA 0.469 4.922 4.320 0.222 0.000 0.264 341 A C 1.307 178.932 177.584 0.068 0.000 1.673 341 A CA 0.017 52.078 52.037 0.040 0.000 1.362 341 A CB -0.356 18.644 19.000 0.000 0.000 1.137 341 A HN 0.759 nan 8.150 nan 0.000 0.617 342 V N -1.752 118.213 119.914 0.086 0.000 3.528 342 V HA 0.556 4.809 4.120 0.222 0.000 0.294 342 V C 1.086 177.252 176.094 0.121 0.000 1.404 342 V CA 0.553 62.918 62.300 0.109 0.000 1.065 342 V CB -0.536 31.330 31.823 0.071 0.000 0.904 342 V HN 1.582 nan 8.190 nan 0.000 0.435 343 G N 1.868 110.738 108.800 0.115 0.000 2.144 343 G HA2 -0.271 3.822 3.960 0.222 0.000 0.218 343 G HA3 -0.271 3.822 3.960 0.222 0.000 0.218 343 G C 0.465 175.368 174.900 0.005 0.000 0.988 343 G CA 0.463 45.609 45.100 0.076 0.000 0.659 343 G HN 0.682 nan 8.290 nan 0.000 0.522 344 D N 0.718 121.126 120.400 0.013 0.000 2.178 344 D HA -0.019 4.754 4.640 0.222 0.000 0.202 344 D C 2.234 178.532 176.300 -0.003 0.000 0.974 344 D CA 1.653 55.652 54.000 -0.002 0.000 0.841 344 D CB -1.125 39.677 40.800 0.003 0.000 0.953 344 D HN 0.672 nan 8.370 nan 0.000 0.478 345 G N 1.111 109.916 108.800 0.008 0.000 2.422 345 G HA2 -0.179 3.914 3.960 0.222 0.000 0.218 345 G HA3 -0.179 3.914 3.960 0.222 0.000 0.218 345 G C 1.931 176.831 174.900 -0.001 0.000 1.146 345 G CA 0.591 45.694 45.100 0.006 0.000 0.769 345 G HN 0.293 nan 8.290 nan 0.000 0.547 346 L N 0.403 121.624 121.223 -0.004 0.000 2.046 346 L HA -0.085 4.388 4.340 0.222 0.000 0.208 346 L C 2.563 179.409 176.870 -0.040 0.000 1.077 346 L CA 1.271 56.098 54.840 -0.022 0.000 0.747 346 L CB -0.378 41.655 42.059 -0.044 0.000 0.896 346 L HN 0.112 nan 8.230 nan 0.000 0.432 347 D N -0.414 119.958 120.400 -0.046 0.000 2.123 347 D HA -0.159 4.615 4.640 0.222 0.000 0.196 347 D C 2.295 178.575 176.300 -0.033 0.000 0.992 347 D CA 1.071 55.043 54.000 -0.047 0.000 0.833 347 D CB -0.253 40.520 40.800 -0.045 0.000 0.954 347 D HN 0.097 nan 8.370 nan 0.000 0.455 348 V N 1.343 121.244 119.914 -0.022 0.000 2.295 348 V HA -0.249 4.004 4.120 0.222 0.000 0.246 348 V C 2.525 178.607 176.094 -0.020 0.000 1.049 348 V CA 1.834 64.124 62.300 -0.017 0.000 1.024 348 V CB -0.838 30.981 31.823 -0.008 0.000 0.648 348 V HN 0.196 nan 8.190 nan 0.000 0.447 349 A N -0.611 122.197 122.820 -0.020 0.000 1.883 349 A HA -0.261 4.192 4.320 0.222 0.000 0.217 349 A C 2.220 179.785 177.584 -0.031 0.000 1.186 349 A CA 1.990 54.014 52.037 -0.023 0.000 0.624 349 A CB -0.527 18.462 19.000 -0.020 0.000 0.822 349 A HN 0.600 nan 8.150 nan 0.000 0.444 350 E N -0.208 119.971 120.200 -0.035 0.000 2.077 350 E HA -0.180 4.303 4.350 0.222 0.000 0.193 350 E C 1.603 178.180 176.600 -0.037 0.000 0.989 350 E CA 1.108 57.485 56.400 -0.039 0.000 0.800 350 E CB -0.219 29.454 29.700 -0.046 0.000 0.746 350 E HN 0.540 nan 8.360 nan 0.000 0.452 351 N N 0.542 119.221 118.700 -0.035 0.000 2.364 351 N HA -0.119 4.754 4.740 0.222 0.000 0.183 351 N C 1.272 176.762 175.510 -0.034 0.000 1.022 351 N CA 0.964 53.993 53.050 -0.035 0.000 0.883 351 N CB -0.097 38.370 38.487 -0.033 0.000 0.965 351 N HN 0.097 nan 8.380 nan 0.000 0.438 352 A N -0.495 122.305 122.820 -0.033 0.000 2.251 352 A HA 0.453 4.906 4.320 0.222 0.000 0.209 352 A C 1.542 179.103 177.584 -0.037 0.000 1.187 352 A CA 0.797 52.814 52.037 -0.034 0.000 0.823 352 A CB -0.134 18.847 19.000 -0.032 0.000 0.846 352 A HN 0.309 nan 8.150 nan 0.000 0.486 353 G N -1.948 106.830 108.800 -0.037 0.000 2.195 353 G HA2 -0.027 4.066 3.960 0.222 0.000 0.224 353 G HA3 -0.027 4.066 3.960 0.222 0.000 0.224 353 G C 0.704 175.580 174.900 -0.039 0.000 0.990 353 G CA 0.055 45.133 45.100 -0.037 0.000 0.639 353 G HN 1.364 nan 8.290 nan 0.000 0.514 354 G N 0.406 109.182 108.800 -0.041 0.000 2.442 354 G HA2 0.689 4.782 3.960 0.222 0.000 0.249 354 G HA3 0.689 4.782 3.960 0.222 0.000 0.249 354 G C 0.385 175.263 174.900 -0.035 0.000 1.263 354 G CA 0.899 45.974 45.100 -0.041 0.000 0.846 354 G HN 1.485 nan 8.290 nan 0.000 0.555 355 A N 1.423 124.224 122.820 -0.032 0.000 2.282 355 A HA 0.798 5.251 4.320 0.222 0.000 0.319 355 A C 0.105 177.675 177.584 -0.023 0.000 1.121 355 A CA -0.626 51.394 52.037 -0.027 0.000 0.836 355 A CB 0.843 19.829 19.000 -0.023 0.000 1.146 355 A HN 0.669 nan 8.150 nan 0.000 0.494 356 L N 0.374 121.584 121.223 -0.021 0.000 2.332 356 L HA 0.715 5.188 4.340 0.222 0.000 0.269 356 L C 0.048 176.919 176.870 0.001 0.000 1.016 356 L CA -0.862 53.971 54.840 -0.011 0.000 0.809 356 L CB 1.700 43.747 42.059 -0.020 0.000 1.280 356 L HN 0.939 nan 8.230 nan 0.000 0.447 357 K N -1.259 119.153 120.400 0.021 0.000 2.551 357 K HA 0.403 4.856 4.320 0.222 0.000 0.269 357 K C -1.183 175.462 176.600 0.075 0.000 0.949 357 K CA -0.794 55.515 56.287 0.036 0.000 0.849 357 K CB 1.988 34.508 32.500 0.033 0.000 1.411 357 K HN 0.412 nan 8.250 nan 0.000 0.432 358 D N 1.090 121.547 120.400 0.094 0.000 2.945 358 D HA -0.153 4.621 4.640 0.222 0.000 0.225 358 D C 0.714 177.094 176.300 0.132 0.000 1.158 358 D CA 0.966 55.075 54.000 0.181 0.000 0.805 358 D CB -0.497 40.475 40.800 0.287 0.000 1.098 358 D HN 0.652 nan 8.370 nan 0.000 0.426 359 M N -0.284 119.350 119.600 0.057 0.000 2.358 359 M HA -0.153 4.460 4.480 0.222 0.000 0.264 359 M C 2.261 178.602 176.300 0.067 0.000 1.064 359 M CA 1.385 56.747 55.300 0.103 0.000 1.093 359 M CB -0.484 32.145 32.600 0.049 0.000 1.401 359 M HN 0.349 nan 8.290 nan 0.000 0.440 360 Q N -0.201 119.518 119.800 -0.136 0.000 2.435 360 Q HA -0.112 4.361 4.340 0.222 0.000 0.207 360 Q C -0.455 175.416 176.000 -0.215 0.000 0.956 360 Q CA 0.789 56.462 55.803 -0.217 0.000 0.917 360 Q CB -0.683 27.839 28.738 -0.361 0.000 0.997 360 Q HN 0.367 nan 8.270 nan 0.000 0.497 361 Y N 1.325 121.664 120.300 0.066 0.000 2.556 361 Y HA 0.419 5.099 4.550 0.216 0.000 0.352 361 Y C 0.066 176.001 175.900 0.060 0.000 1.006 361 Y CA -0.844 57.288 58.100 0.052 0.000 1.277 361 Y CB 0.387 38.880 38.460 0.054 0.000 1.136 361 Y HN -0.025 nan 8.280 nan 0.000 0.523 362 I N 4.227 124.899 120.570 0.169 0.000 2.406 362 I HA 0.207 4.510 4.170 0.222 0.000 0.290 362 I C -0.506 175.721 176.117 0.184 0.000 0.999 362 I CA -0.868 60.501 61.300 0.115 0.000 1.124 362 I CB 1.520 39.535 38.000 0.026 0.000 1.289 362 I HN 0.460 nan 8.210 nan 0.000 0.441 363 F N 6.470 126.455 119.950 0.059 0.000 2.471 363 F HA 0.492 5.109 4.527 0.149 0.000 0.365 363 F C 0.444 176.301 175.800 0.095 0.000 1.095 363 F CA -0.677 57.372 58.000 0.081 0.000 1.174 363 F CB 0.550 39.623 39.000 0.122 0.000 1.105 363 F HN 0.530 nan 8.300 nan 0.000 0.535 364 A N 6.629 129.672 122.820 0.372 0.000 2.253 364 A HA 0.208 4.661 4.320 0.222 0.000 0.316 364 A C -0.746 177.087 177.584 0.416 0.000 1.327 364 A CA -0.561 51.668 52.037 0.319 0.000 0.917 364 A CB 0.015 19.097 19.000 0.136 0.000 1.162 364 A HN 0.848 nan 8.150 nan 0.000 0.535 365 H N 5.596 124.884 119.070 0.362 0.000 2.722 365 H HA 0.177 4.762 4.556 0.048 0.000 0.328 365 H C -1.720 173.666 175.328 0.097 0.000 1.067 365 H CA -1.451 54.739 56.048 0.236 0.000 1.447 365 H CB 1.638 31.302 29.762 -0.164 0.000 1.469 365 H HN 0.407 nan 8.280 nan 0.000 0.544 366 P HA -0.068 nan 4.420 nan 0.000 0.222 366 P C 0.349 177.742 177.300 0.156 0.000 1.153 366 P CA 0.831 63.996 63.100 0.109 0.000 0.798 366 P CB 0.276 31.974 31.700 -0.004 0.000 0.796 367 T N -1.917 112.828 114.554 0.318 0.000 3.331 367 T HA 0.502 4.986 4.350 0.222 0.000 0.381 367 T C -0.236 174.446 174.700 -0.029 0.000 1.656 367 T CA -0.796 61.377 62.100 0.122 0.000 1.453 367 T CB -0.543 68.373 68.868 0.079 0.000 1.066 367 T HN -0.278 nan 8.240 nan 0.000 0.655 368 L N 2.557 123.738 121.223 -0.070 0.000 2.371 368 L HA 0.508 4.981 4.340 0.222 0.000 0.272 368 L C 0.853 177.642 176.870 -0.135 0.000 1.124 368 L CA 0.047 54.805 54.840 -0.137 0.000 0.816 368 L CB 1.561 43.557 42.059 -0.104 0.000 1.129 368 L HN 0.695 nan 8.230 nan 0.000 0.448 369 S N 1.880 117.492 115.700 -0.148 0.000 2.510 369 S HA 0.131 4.734 4.470 0.222 0.000 0.279 369 S C 1.261 175.790 174.600 -0.118 0.000 1.284 369 S CA -0.674 57.447 58.200 -0.133 0.000 1.059 369 S CB 0.656 63.789 63.200 -0.113 0.000 0.901 369 S HN 0.415 nan 8.310 nan 0.000 0.491 370 V N 6.373 126.209 119.914 -0.129 0.000 2.295 370 V HA -0.124 4.129 4.120 0.222 0.000 0.246 370 V C 2.627 178.662 176.094 -0.098 0.000 1.049 370 V CA 2.033 64.258 62.300 -0.125 0.000 1.024 370 V CB -0.661 31.073 31.823 -0.148 0.000 0.648 370 V HN 0.913 nan 8.190 nan 0.000 0.447 371 K N -0.155 120.197 120.400 -0.080 0.000 2.001 371 K HA -0.119 4.334 4.320 0.222 0.000 0.208 371 K C 2.023 178.583 176.600 -0.067 0.000 1.048 371 K CA 1.603 57.854 56.287 -0.060 0.000 0.932 371 K CB -0.473 32.007 32.500 -0.033 0.000 0.715 371 K HN 0.523 nan 8.250 nan 0.000 0.437 372 G N -0.942 107.822 108.800 -0.060 0.000 2.777 372 G HA2 0.071 4.164 3.960 0.222 0.000 0.211 372 G HA3 0.071 4.164 3.960 0.222 0.000 0.211 372 G C 0.763 175.613 174.900 -0.084 0.000 1.149 372 G CA 0.465 45.532 45.100 -0.055 0.000 0.785 372 G HN 0.499 nan 8.290 nan 0.000 0.536 373 G N -0.767 107.975 108.800 -0.097 0.000 2.225 373 G HA2 -0.041 4.052 3.960 0.222 0.000 0.267 373 G HA3 -0.041 4.052 3.960 0.222 0.000 0.267 373 G C 0.248 175.076 174.900 -0.120 0.000 1.024 373 G CA 0.821 45.854 45.100 -0.112 0.000 0.784 373 G HN 1.568 nan 8.290 nan 0.000 0.507 374 V N -3.841 116.012 119.914 -0.102 0.000 3.040 374 V HA 0.837 5.090 4.120 0.222 0.000 0.312 374 V C 0.741 176.765 176.094 -0.116 0.000 1.115 374 V CA -1.256 60.987 62.300 -0.095 0.000 0.998 374 V CB 1.976 33.774 31.823 -0.041 0.000 1.042 374 V HN 0.437 nan 8.190 nan 0.000 0.433 375 M N 2.401 121.918 119.600 -0.140 0.000 2.250 375 M HA 0.377 4.990 4.480 0.222 0.000 0.337 375 M C -0.931 175.249 176.300 -0.199 0.000 1.161 375 M CA 0.315 55.454 55.300 -0.268 0.000 1.088 375 M CB 0.918 33.325 32.600 -0.322 0.000 1.639 375 M HN 0.702 nan 8.290 nan 0.000 0.447 376 V N 4.150 123.879 119.914 -0.309 0.000 2.409 376 V HA 0.209 4.463 4.120 0.222 0.000 0.291 376 V C 0.297 176.302 176.094 -0.148 0.000 1.020 376 V CA -0.740 61.299 62.300 -0.434 0.000 0.848 376 V CB 1.483 32.963 31.823 -0.572 0.000 0.990 376 V HN 0.934 nan 8.190 nan 0.000 0.430 377 T N 2.392 116.975 114.554 0.048 0.000 2.932 377 T HA -0.002 4.481 4.350 0.222 0.000 0.312 377 T C 1.236 175.990 174.700 0.090 0.000 1.071 377 T CA 0.404 62.578 62.100 0.122 0.000 1.128 377 T CB 0.600 69.561 68.868 0.154 0.000 0.984 377 T HN 0.958 nan 8.240 nan 0.000 0.549 378 E N 2.742 123.015 120.200 0.123 0.000 2.265 378 E HA -0.120 4.363 4.350 0.222 0.000 0.196 378 E C 2.029 178.637 176.600 0.012 0.000 0.996 378 E CA 0.976 57.398 56.400 0.037 0.000 0.832 378 E CB -0.314 29.388 29.700 0.004 0.000 0.756 378 E HN 0.805 nan 8.360 nan 0.000 0.491 379 A N 0.304 123.141 122.820 0.028 0.000 2.070 379 A HA -0.096 4.357 4.320 0.222 0.000 0.220 379 A C 2.246 179.809 177.584 -0.035 0.000 1.159 379 A CA 0.958 52.997 52.037 0.003 0.000 0.656 379 A CB -0.292 18.716 19.000 0.014 0.000 0.800 379 A HN 0.221 nan 8.150 nan 0.000 0.453 380 V N -0.187 119.697 119.914 -0.051 0.000 2.427 380 V HA -0.251 4.002 4.120 0.222 0.000 0.248 380 V C 2.617 178.641 176.094 -0.116 0.000 1.051 380 V CA 2.255 64.467 62.300 -0.146 0.000 1.048 380 V CB -0.720 30.991 31.823 -0.187 0.000 0.666 380 V HN 0.563 nan 8.190 nan 0.000 0.456 381 R N 0.031 120.492 120.500 -0.064 0.000 2.075 381 R HA 0.020 4.493 4.340 0.222 0.000 0.226 381 R C 2.528 178.811 176.300 -0.029 0.000 1.114 381 R CA 1.121 57.193 56.100 -0.047 0.000 0.972 381 R CB -0.813 29.455 30.300 -0.053 0.000 0.869 381 R HN 0.551 nan 8.270 nan 0.000 0.437 382 G N 1.339 110.125 108.800 -0.024 0.000 2.469 382 G HA2 -0.295 3.798 3.960 0.222 0.000 0.219 382 G HA3 -0.295 3.798 3.960 0.222 0.000 0.219 382 G C 1.109 176.006 174.900 -0.006 0.000 1.150 382 G CA 1.044 46.137 45.100 -0.011 0.000 0.763 382 G HN 0.260 nan 8.290 nan 0.000 0.561 383 N N 0.071 118.757 118.700 -0.023 0.000 2.461 383 N HA 0.275 5.148 4.740 0.222 0.000 0.188 383 N C 1.434 176.945 175.510 0.002 0.000 1.134 383 N CA 1.049 54.086 53.050 -0.021 0.000 0.878 383 N CB 0.450 38.907 38.487 -0.050 0.000 0.972 383 N HN 0.453 nan 8.380 nan 0.000 0.456 384 G N -2.017 106.794 108.800 0.017 0.000 2.613 384 G HA2 -0.041 4.052 3.960 0.222 0.000 0.199 384 G HA3 -0.041 4.052 3.960 0.222 0.000 0.199 384 G C 0.154 175.099 174.900 0.075 0.000 0.991 384 G CA -0.135 45.011 45.100 0.076 0.000 0.756 384 G HN 0.459 nan 8.290 nan 0.000 0.515 385 A N 0.573 123.409 122.820 0.026 0.000 2.366 385 A HA 0.745 5.199 4.320 0.222 0.000 0.249 385 A C 0.697 178.247 177.584 -0.057 0.000 1.084 385 A CA 0.427 52.499 52.037 0.060 0.000 0.794 385 A CB 0.056 19.111 19.000 0.092 0.000 1.034 385 A HN 1.465 nan 8.150 nan 0.000 0.491 386 I N -1.671 118.833 120.570 -0.110 0.000 2.982 386 I HA 0.734 5.037 4.170 0.222 0.000 0.312 386 I C -0.849 175.182 176.117 -0.143 0.000 1.041 386 I CA -1.053 60.095 61.300 -0.253 0.000 1.053 386 I CB 1.457 39.173 38.000 -0.472 0.000 1.248 386 I HN 0.443 nan 8.210 nan 0.000 0.471 387 L N 3.678 124.765 121.223 -0.227 0.000 2.329 387 L HA 0.742 5.215 4.340 0.222 0.000 0.279 387 L C -0.365 176.431 176.870 -0.123 0.000 1.014 387 L CA -0.941 53.800 54.840 -0.164 0.000 0.814 387 L CB 1.880 43.740 42.059 -0.331 0.000 1.257 387 L HN 0.622 nan 8.230 nan 0.000 0.424 388 V N -0.680 119.322 119.914 0.147 0.000 3.040 388 V HA 0.681 4.934 4.120 0.222 0.000 0.312 388 V C -0.734 175.613 176.094 0.422 0.000 1.115 388 V CA -0.832 61.611 62.300 0.239 0.000 0.998 388 V CB 1.923 33.809 31.823 0.106 0.000 1.042 388 V HN 0.853 nan 8.190 nan 0.000 0.433 389 N N 1.913 120.807 118.700 0.322 0.000 2.566 389 N HA 0.427 5.300 4.740 0.222 0.000 0.299 389 N C 0.644 176.221 175.510 0.111 0.000 1.277 389 N CA -0.758 52.359 53.050 0.112 0.000 0.965 389 N CB 0.370 38.779 38.487 -0.130 0.000 1.142 389 N HN 0.647 nan 8.380 nan 0.000 0.596 390 R N -0.996 119.545 120.500 0.067 0.000 2.193 390 R HA -0.056 4.417 4.340 0.222 0.000 0.229 390 R C 0.420 176.717 176.300 -0.005 0.000 1.110 390 R CA 1.138 57.264 56.100 0.043 0.000 0.988 390 R CB -0.123 30.201 30.300 0.040 0.000 0.871 390 R HN 0.619 nan 8.270 nan 0.000 0.458 391 E N -1.139 119.062 120.200 0.002 0.000 2.481 391 E HA 0.073 4.556 4.350 0.222 0.000 0.195 391 E C 0.875 177.478 176.600 0.005 0.000 1.047 391 E CA 0.644 57.044 56.400 0.001 0.000 0.867 391 E CB 0.591 30.297 29.700 0.010 0.000 0.858 391 E HN 0.437 nan 8.360 nan 0.000 0.513 392 G N 0.618 109.424 108.800 0.009 0.000 2.132 392 G HA2 -0.292 3.801 3.960 0.222 0.000 0.234 392 G HA3 -0.292 3.801 3.960 0.222 0.000 0.234 392 G C 0.029 174.950 174.900 0.034 0.000 0.989 392 G CA 0.156 45.254 45.100 -0.004 0.000 0.676 392 G HN 0.201 nan 8.290 nan 0.000 0.522 393 K N -0.363 120.088 120.400 0.085 0.000 2.340 393 K HA 0.613 5.066 4.320 0.222 0.000 0.244 393 K C 0.528 177.224 176.600 0.160 0.000 0.973 393 K CA -1.069 55.289 56.287 0.118 0.000 0.828 393 K CB 1.743 34.325 32.500 0.137 0.000 1.226 393 K HN 0.153 nan 8.250 nan 0.000 0.437 394 R N 0.817 121.383 120.500 0.110 0.000 2.641 394 R HA 0.147 4.620 4.340 0.222 0.000 0.269 394 R C 0.338 176.556 176.300 -0.137 0.000 1.074 394 R CA 0.277 56.327 56.100 -0.083 0.000 1.133 394 R CB 0.196 30.461 30.300 -0.059 0.000 1.029 394 R HN 0.689 nan 8.270 nan 0.000 0.488 395 F N -1.824 117.752 119.950 -0.625 0.000 3.021 395 F HA 0.396 5.046 4.527 0.205 0.000 0.376 395 F C -0.636 174.589 175.800 -0.959 0.000 1.075 395 F CA -0.570 57.050 58.000 -0.633 0.000 1.073 395 F CB 0.512 39.387 39.000 -0.209 0.000 1.243 395 F HN 0.220 nan 8.300 nan 0.000 0.540 396 V N 1.467 120.484 119.914 -1.495 0.000 3.178 396 V HA 0.438 4.691 4.120 0.222 0.000 0.302 396 V C -1.341 174.389 176.094 -0.607 0.000 1.262 396 V CA -0.938 60.855 62.300 -0.846 0.000 1.030 396 V CB 2.018 33.523 31.823 -0.531 0.000 1.074 396 V HN 0.254 nan 8.190 nan 0.000 0.438 397 N N 2.720 121.296 118.700 -0.207 0.000 2.406 397 N HA 0.116 4.989 4.740 0.222 0.000 0.265 397 N C 0.688 176.114 175.510 -0.140 0.000 1.203 397 N CA 0.455 53.461 53.050 -0.073 0.000 0.945 397 N CB 1.232 39.734 38.487 0.024 0.000 1.165 397 N HN 0.679 nan 8.380 nan 0.000 0.485 398 E N 2.556 122.659 120.200 -0.162 0.000 2.401 398 E HA -0.094 4.390 4.350 0.222 0.000 0.199 398 E C 0.854 177.395 176.600 -0.098 0.000 1.023 398 E CA 0.938 57.243 56.400 -0.159 0.000 0.859 398 E CB -0.192 29.408 29.700 -0.166 0.000 0.780 398 E HN 0.837 nan 8.360 nan 0.000 0.523 399 I N -2.725 117.808 120.570 -0.063 0.000 3.816 399 I HA 0.290 4.593 4.170 0.222 0.000 0.334 399 I C 0.630 176.716 176.117 -0.052 0.000 1.551 399 I CA -0.445 60.825 61.300 -0.050 0.000 1.153 399 I CB 0.407 38.393 38.000 -0.024 0.000 1.197 399 I HN -0.206 nan 8.210 nan 0.000 0.439 400 T N 1.761 116.277 114.554 -0.065 0.000 2.753 400 T HA 0.261 4.744 4.350 0.222 0.000 0.309 400 T C 0.817 175.461 174.700 -0.092 0.000 1.043 400 T CA 0.416 62.478 62.100 -0.063 0.000 0.964 400 T CB 0.759 69.594 68.868 -0.054 0.000 1.206 400 T HN 0.582 nan 8.240 nan 0.000 0.528 401 T N -0.050 114.442 114.554 -0.104 0.000 2.849 401 T HA 0.545 5.028 4.350 0.222 0.000 0.284 401 T C 1.595 176.174 174.700 -0.202 0.000 1.004 401 T CA -0.350 61.657 62.100 -0.156 0.000 1.021 401 T CB 0.623 69.396 68.868 -0.158 0.000 1.013 401 T HN 0.674 nan 8.240 nan 0.000 0.527 402 A N 1.760 124.386 122.820 -0.322 0.000 1.917 402 A HA -0.186 4.267 4.320 0.222 0.000 0.219 402 A C 2.028 179.447 177.584 -0.274 0.000 1.182 402 A CA 2.083 53.885 52.037 -0.392 0.000 0.633 402 A CB -1.167 17.314 19.000 -0.866 0.000 0.819 402 A HN 1.010 nan 8.150 nan 0.000 0.448 403 D N 0.104 120.344 120.400 -0.267 0.000 2.097 403 D HA -0.199 4.574 4.640 0.222 0.000 0.195 403 D C 1.673 177.922 176.300 -0.085 0.000 0.989 403 D CA 1.836 55.746 54.000 -0.151 0.000 0.827 403 D CB -0.627 40.093 40.800 -0.134 0.000 0.966 403 D HN 0.518 nan 8.370 nan 0.000 0.456 404 K N 0.332 120.682 120.400 -0.083 0.000 2.155 404 K HA 0.140 4.593 4.320 0.222 0.000 0.203 404 K C 2.309 178.894 176.600 -0.026 0.000 1.052 404 K CA 0.927 57.189 56.287 -0.041 0.000 0.948 404 K CB -0.122 32.354 32.500 -0.040 0.000 0.728 404 K HN 0.196 nan 8.250 nan 0.000 0.448 405 A N 1.210 123.997 122.820 -0.055 0.000 1.902 405 A HA -0.146 4.307 4.320 0.222 0.000 0.217 405 A C 2.228 179.822 177.584 0.016 0.000 1.181 405 A CA 1.780 53.794 52.037 -0.037 0.000 0.623 405 A CB -0.467 18.483 19.000 -0.084 0.000 0.818 405 A HN 0.146 nan 8.150 nan 0.000 0.443 406 S N -0.242 115.461 115.700 0.005 0.000 2.368 406 S HA 0.014 4.617 4.470 0.222 0.000 0.224 406 S C 2.310 176.950 174.600 0.066 0.000 1.029 406 S CA 1.063 59.294 58.200 0.052 0.000 0.988 406 S CB -0.426 62.812 63.200 0.063 0.000 0.838 406 S HN 0.785 nan 8.310 nan 0.000 0.462 407 A N 1.645 124.492 122.820 0.044 0.000 1.902 407 A HA 0.086 4.539 4.320 0.222 0.000 0.217 407 A C 2.349 179.966 177.584 0.055 0.000 1.181 407 A CA 1.731 53.796 52.037 0.047 0.000 0.623 407 A CB -1.080 17.938 19.000 0.031 0.000 0.818 407 A HN 0.511 nan 8.150 nan 0.000 0.443 408 A N -0.111 122.761 122.820 0.087 0.000 1.902 408 A HA -0.062 4.391 4.320 0.222 0.000 0.217 408 A C 2.120 179.777 177.584 0.122 0.000 1.181 408 A CA 1.477 53.604 52.037 0.151 0.000 0.623 408 A CB -0.596 18.551 19.000 0.244 0.000 0.818 408 A HN 0.499 nan 8.150 nan 0.000 0.443 409 I N -0.382 120.285 120.570 0.161 0.000 2.179 409 I HA -0.259 4.045 4.170 0.222 0.000 0.242 409 I C 2.238 178.304 176.117 -0.085 0.000 1.088 409 I CA 1.192 62.509 61.300 0.028 0.000 1.357 409 I CB -0.318 37.738 38.000 0.094 0.000 1.051 409 I HN 0.271 nan 8.210 nan 0.000 0.409 410 L N 0.429 121.642 121.223 -0.018 0.000 2.275 410 L HA -0.122 4.351 4.340 0.222 0.000 0.215 410 L C 2.556 179.395 176.870 -0.052 0.000 1.119 410 L CA 0.801 55.628 54.840 -0.022 0.000 0.790 410 L CB -0.528 41.563 42.059 0.053 0.000 0.919 410 L HN 0.227 nan 8.230 nan 0.000 0.443 411 A N -1.366 121.415 122.820 -0.065 0.000 2.167 411 A HA 0.001 4.454 4.320 0.222 0.000 0.214 411 A C 1.062 178.560 177.584 -0.144 0.000 1.151 411 A CA 0.318 52.310 52.037 -0.074 0.000 0.735 411 A CB -0.090 18.886 19.000 -0.039 0.000 0.802 411 A HN 0.253 nan 8.150 nan 0.000 0.467 412 Q N 0.193 119.844 119.800 -0.249 0.000 2.317 412 Q HA 0.247 4.721 4.340 0.222 0.000 0.229 412 Q C -0.274 175.615 176.000 -0.185 0.000 0.984 412 Q CA -0.044 55.572 55.803 -0.312 0.000 0.911 412 Q CB -0.148 28.241 28.738 -0.582 0.000 1.217 412 Q HN 0.235 nan 8.270 nan 0.000 0.501 413 T N 1.168 115.633 114.554 -0.148 0.000 2.831 413 T HA 0.267 4.750 4.350 0.222 0.000 0.291 413 T C 1.101 175.753 174.700 -0.080 0.000 0.981 413 T CA 1.072 63.119 62.100 -0.089 0.000 1.174 413 T CB -0.200 68.631 68.868 -0.061 0.000 0.929 413 T HN 0.790 nan 8.240 nan 0.000 0.532 414 G N 3.475 112.234 108.800 -0.069 0.000 2.176 414 G HA2 -0.329 3.764 3.960 0.222 0.000 0.253 414 G HA3 -0.329 3.764 3.960 0.222 0.000 0.253 414 G C 0.449 175.294 174.900 -0.091 0.000 0.979 414 G CA 0.126 45.187 45.100 -0.066 0.000 0.641 414 G HN 0.799 nan 8.290 nan 0.000 0.530 415 K N -1.145 119.192 120.400 -0.104 0.000 3.160 415 K HA -0.197 4.257 4.320 0.222 0.000 0.280 415 K C 0.534 177.054 176.600 -0.133 0.000 1.154 415 K CA 1.236 57.456 56.287 -0.112 0.000 0.822 415 K CB -1.900 30.540 32.500 -0.100 0.000 1.239 415 K HN 1.863 nan 8.250 nan 0.000 0.489 416 S N -1.946 113.663 115.700 -0.151 0.000 2.656 416 S HA 0.905 5.508 4.470 0.222 0.000 0.273 416 S C -1.008 173.481 174.600 -0.186 0.000 1.168 416 S CA -0.466 57.630 58.200 -0.175 0.000 0.817 416 S CB 2.668 65.739 63.200 -0.216 0.000 1.146 416 S HN 0.509 nan 8.310 nan 0.000 0.475 417 A N -0.027 122.675 122.820 -0.197 0.000 2.533 417 A HA 0.844 5.297 4.320 0.222 0.000 0.293 417 A C -2.313 175.142 177.584 -0.216 0.000 1.228 417 A CA -0.820 51.184 52.037 -0.055 0.000 0.689 417 A CB 0.688 19.815 19.000 0.211 0.000 1.303 417 A HN 0.902 nan 8.150 nan 0.000 0.444 418 Y N -0.348 119.999 120.300 0.078 0.000 2.391 418 Y HA 0.551 5.245 4.550 0.240 0.000 0.341 418 Y C -0.167 175.762 175.900 0.047 0.000 0.965 418 Y CA -0.405 57.720 58.100 0.042 0.000 1.067 418 Y CB 1.885 40.357 38.460 0.019 0.000 1.199 418 Y HN 0.563 nan 8.280 nan 0.000 0.450 419 L N 4.922 126.248 121.223 0.172 0.000 2.380 419 L HA 0.314 4.787 4.340 0.222 0.000 0.273 419 L C -0.626 176.365 176.870 0.202 0.000 1.138 419 L CA -0.218 54.727 54.840 0.174 0.000 0.832 419 L CB 0.374 42.555 42.059 0.203 0.000 1.124 419 L HN 0.456 nan 8.230 nan 0.000 0.454 420 I N 4.081 124.751 120.570 0.166 0.000 2.465 420 I HA 0.505 4.808 4.170 0.222 0.000 0.291 420 I C -0.279 175.967 176.117 0.217 0.000 1.014 420 I CA -0.374 60.977 61.300 0.086 0.000 1.093 420 I CB 1.353 39.365 38.000 0.019 0.000 1.267 420 I HN 0.466 nan 8.210 nan 0.000 0.431 421 F N 3.753 123.812 119.950 0.181 0.000 2.923 421 F HA 0.746 5.403 4.527 0.217 0.000 0.323 421 F C -0.791 175.191 175.800 0.304 0.000 1.189 421 F CA -0.997 57.115 58.000 0.187 0.000 0.930 421 F CB 0.872 39.938 39.000 0.109 0.000 1.414 421 F HN 0.414 nan 8.300 nan 0.000 0.496 422 D N -1.139 119.541 120.400 0.468 0.000 2.726 422 D HA 0.248 5.021 4.640 0.222 0.000 0.241 422 D C -0.258 176.264 176.300 0.370 0.000 1.150 422 D CA -0.226 53.938 54.000 0.273 0.000 1.089 422 D CB 0.230 41.086 40.800 0.094 0.000 1.260 422 D HN 0.493 nan 8.370 nan 0.000 0.637 423 D N -0.838 119.687 120.400 0.208 0.000 2.323 423 D HA -0.051 4.722 4.640 0.222 0.000 0.209 423 D C 1.938 178.307 176.300 0.116 0.000 0.973 423 D CA 0.888 55.006 54.000 0.196 0.000 0.874 423 D CB 0.235 41.112 40.800 0.128 0.000 0.930 423 D HN 0.416 nan 8.370 nan 0.000 0.521 424 S N -0.125 115.636 115.700 0.102 0.000 2.357 424 S HA -0.093 4.510 4.470 0.222 0.000 0.221 424 S C 2.230 176.872 174.600 0.069 0.000 1.031 424 S CA 0.662 58.905 58.200 0.073 0.000 0.982 424 S CB -0.638 62.603 63.200 0.068 0.000 0.853 424 S HN 0.025 nan 8.310 nan 0.000 0.458 425 V N 2.827 122.806 119.914 0.109 0.000 2.295 425 V HA -0.155 4.098 4.120 0.222 0.000 0.246 425 V C 2.948 179.022 176.094 -0.034 0.000 1.049 425 V CA 2.208 64.534 62.300 0.043 0.000 1.024 425 V CB -0.939 30.924 31.823 0.066 0.000 0.648 425 V HN 0.546 nan 8.190 nan 0.000 0.447 426 R N 0.394 120.903 120.500 0.015 0.000 2.096 426 R HA -0.239 4.234 4.340 0.222 0.000 0.240 426 R C 2.318 178.584 176.300 -0.057 0.000 1.139 426 R CA 2.071 58.130 56.100 -0.067 0.000 0.952 426 R CB -0.218 30.052 30.300 -0.049 0.000 0.854 426 R HN 0.447 nan 8.270 nan 0.000 0.436 427 K N 0.004 120.398 120.400 -0.011 0.000 2.288 427 K HA -0.046 4.407 4.320 0.222 0.000 0.201 427 K C 1.991 178.579 176.600 -0.021 0.000 1.048 427 K CA 1.350 57.631 56.287 -0.010 0.000 0.956 427 K CB 0.118 32.625 32.500 0.011 0.000 0.746 427 K HN 0.299 nan 8.250 nan 0.000 0.461 428 S N 0.208 115.893 115.700 -0.025 0.000 2.522 428 S HA -0.030 4.573 4.470 0.222 0.000 0.227 428 S C 0.513 175.085 174.600 -0.047 0.000 0.986 428 S CA 0.160 58.343 58.200 -0.029 0.000 0.929 428 S CB 0.076 63.264 63.200 -0.021 0.000 0.769 428 S HN 0.132 nan 8.310 nan 0.000 0.529 429 L N 1.984 123.166 121.223 -0.069 0.000 2.518 429 L HA 0.447 4.920 4.340 0.222 0.000 0.262 429 L C 0.976 177.791 176.870 -0.092 0.000 0.982 429 L CA 0.099 54.891 54.840 -0.080 0.000 0.873 429 L CB 1.422 43.421 42.059 -0.099 0.000 1.198 429 L HN 0.186 nan 8.230 nan 0.000 0.427 430 S N 1.949 117.602 115.700 -0.078 0.000 2.419 430 S HA -0.193 4.410 4.470 0.222 0.000 0.233 430 S C 1.810 176.338 174.600 -0.120 0.000 1.016 430 S CA 1.194 59.344 58.200 -0.083 0.000 0.974 430 S CB -0.234 62.927 63.200 -0.065 0.000 0.786 430 S HN 0.624 nan 8.310 nan 0.000 0.492 431 K N 1.951 122.268 120.400 -0.138 0.000 2.160 431 K HA 0.029 4.482 4.320 0.222 0.000 0.206 431 K C 1.694 178.081 176.600 -0.355 0.000 1.047 431 K CA 1.537 57.685 56.287 -0.233 0.000 0.930 431 K CB -0.916 31.483 32.500 -0.170 0.000 0.720 431 K HN 0.590 nan 8.250 nan 0.000 0.450 432 I N 0.956 121.405 120.570 -0.201 0.000 2.335 432 I HA -0.287 4.016 4.170 0.222 0.000 0.251 432 I C 1.375 177.414 176.117 -0.129 0.000 1.129 432 I CA 1.345 62.576 61.300 -0.116 0.000 1.402 432 I CB -0.394 37.508 38.000 -0.165 0.000 1.069 432 I HN 0.209 nan 8.210 nan 0.000 0.424 433 D N 1.075 121.394 120.400 -0.136 0.000 2.221 433 D HA -0.150 4.623 4.640 0.222 0.000 0.204 433 D C 2.069 178.307 176.300 -0.104 0.000 0.982 433 D CA 0.936 54.883 54.000 -0.089 0.000 0.857 433 D CB -0.147 40.617 40.800 -0.061 0.000 0.934 433 D HN 0.313 nan 8.370 nan 0.000 0.475 434 K N 0.225 120.488 120.400 -0.228 0.000 2.155 434 K HA -0.089 4.364 4.320 0.222 0.000 0.203 434 K C 2.164 178.654 176.600 -0.184 0.000 1.052 434 K CA 0.593 56.737 56.287 -0.239 0.000 0.948 434 K CB -0.607 31.674 32.500 -0.365 0.000 0.728 434 K HN 0.425 nan 8.250 nan 0.000 0.448 435 Y N 0.795 121.096 120.300 0.002 0.000 2.263 435 Y HA -0.028 4.665 4.550 0.238 0.000 0.292 435 Y C 2.327 178.244 175.900 0.028 0.000 1.130 435 Y CA 0.385 58.497 58.100 0.020 0.000 1.179 435 Y CB -0.335 38.143 38.460 0.030 0.000 0.998 435 Y HN -0.110 nan 8.280 nan 0.000 0.532 436 I N -0.269 120.381 120.570 0.134 0.000 2.252 436 I HA -0.208 4.095 4.170 0.222 0.000 0.245 436 I C 2.652 178.769 176.117 0.000 0.000 1.102 436 I CA 1.353 62.707 61.300 0.089 0.000 1.385 436 I CB -0.752 37.291 38.000 0.072 0.000 1.064 436 I HN 0.280 nan 8.210 nan 0.000 0.414 437 G N 0.976 109.764 108.800 -0.019 0.000 2.422 437 G HA2 -0.251 3.842 3.960 0.222 0.000 0.218 437 G HA3 -0.251 3.842 3.960 0.222 0.000 0.218 437 G C 1.625 176.502 174.900 -0.038 0.000 1.146 437 G CA 0.381 45.442 45.100 -0.066 0.000 0.769 437 G HN 0.254 nan 8.290 nan 0.000 0.547 438 L N 0.746 121.998 121.223 0.049 0.000 2.275 438 L HA 0.261 4.734 4.340 0.222 0.000 0.215 438 L C 1.969 178.874 176.870 0.059 0.000 1.119 438 L CA 1.638 56.537 54.840 0.097 0.000 0.790 438 L CB -0.162 41.983 42.059 0.144 0.000 0.919 438 L HN 0.473 nan 8.230 nan 0.000 0.443 439 G N -1.428 107.387 108.800 0.025 0.000 2.130 439 G HA2 -0.222 3.871 3.960 0.222 0.000 0.216 439 G HA3 -0.222 3.871 3.960 0.222 0.000 0.216 439 G C 0.646 175.573 174.900 0.046 0.000 0.999 439 G CA 0.500 45.608 45.100 0.014 0.000 0.686 439 G HN 0.899 nan 8.290 nan 0.000 0.515 440 V N -3.494 116.467 119.914 0.079 0.000 3.483 440 V HA 0.804 5.057 4.120 0.222 0.000 0.301 440 V C 0.918 177.074 176.094 0.104 0.000 1.389 440 V CA 0.918 63.261 62.300 0.073 0.000 1.101 440 V CB 0.696 32.550 31.823 0.053 0.000 0.971 440 V HN 1.713 nan 8.190 nan 0.000 0.434 441 A N 2.092 124.998 122.820 0.143 0.000 3.064 441 A HA 0.762 5.215 4.320 0.222 0.000 0.339 441 A C -2.404 175.291 177.584 0.186 0.000 1.078 441 A CA -1.414 50.739 52.037 0.193 0.000 0.869 441 A CB -0.116 19.053 19.000 0.283 0.000 1.067 441 A HN 0.428 nan 8.150 nan 0.000 0.480 442 P HA 0.184 nan 4.420 nan 0.000 0.267 442 P C 0.110 177.404 177.300 -0.010 0.000 1.201 442 P CA 0.617 63.745 63.100 0.047 0.000 0.775 442 P CB 0.931 32.645 31.700 0.024 0.000 0.854 443 T N -0.532 113.964 114.554 -0.097 0.000 2.864 443 T HA 0.717 5.200 4.350 0.222 0.000 0.299 443 T C -1.694 172.882 174.700 -0.207 0.000 1.166 443 T CA -0.379 61.542 62.100 -0.299 0.000 1.007 443 T CB 1.217 69.788 68.868 -0.495 0.000 1.219 443 T HN 0.582 nan 8.240 nan 0.000 0.506 444 A N 1.604 124.291 122.820 -0.221 0.000 2.601 444 A HA 0.589 5.042 4.320 0.222 0.000 0.291 444 A C -0.308 177.232 177.584 -0.073 0.000 1.075 444 A CA -0.235 51.734 52.037 -0.113 0.000 0.671 444 A CB 1.065 20.023 19.000 -0.070 0.000 1.277 444 A HN 0.841 nan 8.150 nan 0.000 0.417 445 D N 0.003 120.384 120.400 -0.032 0.000 2.349 445 D HA 0.199 4.972 4.640 0.222 0.000 0.224 445 D C 0.518 176.896 176.300 0.130 0.000 1.029 445 D CA 0.978 54.982 54.000 0.007 0.000 0.879 445 D CB -0.022 40.769 40.800 -0.016 0.000 0.906 445 D HN 0.850 nan 8.370 nan 0.000 0.528 446 S N -1.442 114.335 115.700 0.128 0.000 2.556 446 S HA 0.406 5.009 4.470 0.222 0.000 0.271 446 S C 0.451 175.017 174.600 -0.056 0.000 1.135 446 S CA -0.966 57.291 58.200 0.095 0.000 0.858 446 S CB 0.939 64.153 63.200 0.023 0.000 1.114 446 S HN -0.005 nan 8.310 nan 0.000 0.468 447 L N 1.638 122.706 121.223 -0.258 0.000 2.217 447 L HA 0.022 4.495 4.340 0.222 0.000 0.211 447 L C 2.305 179.070 176.870 -0.175 0.000 1.107 447 L CA 0.557 55.215 54.840 -0.303 0.000 0.783 447 L CB -0.541 41.256 42.059 -0.437 0.000 0.919 447 L HN 0.665 nan 8.230 nan 0.000 0.442 448 V N 0.030 119.868 119.914 -0.126 0.000 2.343 448 V HA -0.285 3.968 4.120 0.222 0.000 0.247 448 V C 2.481 178.527 176.094 -0.081 0.000 1.051 448 V CA 1.787 64.033 62.300 -0.091 0.000 1.036 448 V CB -0.416 31.369 31.823 -0.064 0.000 0.654 448 V HN 0.384 nan 8.190 nan 0.000 0.451 449 K N -0.398 119.960 120.400 -0.069 0.000 2.057 449 K HA -0.066 4.387 4.320 0.222 0.000 0.206 449 K C 2.146 178.701 176.600 -0.076 0.000 1.050 449 K CA 1.125 57.376 56.287 -0.060 0.000 0.935 449 K CB -0.284 32.190 32.500 -0.043 0.000 0.715 449 K HN 0.274 nan 8.250 nan 0.000 0.439 450 L N 0.241 121.409 121.223 -0.092 0.000 2.012 450 L HA -0.164 4.309 4.340 0.222 0.000 0.210 450 L C 2.249 179.037 176.870 -0.136 0.000 1.073 450 L CA 1.982 56.756 54.840 -0.111 0.000 0.748 450 L CB -0.913 41.072 42.059 -0.124 0.000 0.891 450 L HN 0.404 nan 8.230 nan 0.000 0.431 451 G N -0.208 108.503 108.800 -0.148 0.000 2.440 451 G HA2 -0.357 3.737 3.960 0.222 0.000 0.218 451 G HA3 -0.357 3.737 3.960 0.222 0.000 0.218 451 G C 1.595 176.414 174.900 -0.135 0.000 1.154 451 G CA 1.053 46.053 45.100 -0.166 0.000 0.767 451 G HN 0.257 nan 8.290 nan 0.000 0.552 452 K N 0.395 120.735 120.400 -0.099 0.000 2.057 452 K HA 0.032 4.485 4.320 0.222 0.000 0.207 452 K C 2.502 179.060 176.600 -0.070 0.000 1.049 452 K CA 1.349 57.592 56.287 -0.074 0.000 0.931 452 K CB -0.454 32.011 32.500 -0.057 0.000 0.714 452 K HN 0.361 nan 8.250 nan 0.000 0.440 453 M N 0.352 119.909 119.600 -0.073 0.000 2.080 453 M HA -0.125 4.488 4.480 0.222 0.000 0.260 453 M C 1.226 177.491 176.300 -0.058 0.000 1.068 453 M CA 1.612 56.878 55.300 -0.058 0.000 1.109 453 M CB -0.093 32.474 32.600 -0.056 0.000 1.342 453 M HN 0.045 nan 8.290 nan 0.000 0.405 454 E N -0.544 119.595 120.200 -0.102 0.000 2.463 454 E HA 0.176 4.659 4.350 0.222 0.000 0.193 454 E C 0.979 177.494 176.600 -0.142 0.000 1.041 454 E CA 0.505 56.837 56.400 -0.115 0.000 0.879 454 E CB 0.347 29.903 29.700 -0.240 0.000 0.997 454 E HN 0.617 nan 8.360 nan 0.000 0.478 455 G N 1.818 110.546 108.800 -0.120 0.000 2.160 455 G HA2 -0.280 3.813 3.960 0.222 0.000 0.244 455 G HA3 -0.280 3.813 3.960 0.222 0.000 0.244 455 G C 0.196 175.014 174.900 -0.137 0.000 1.022 455 G CA 0.164 45.209 45.100 -0.092 0.000 0.741 455 G HN 0.262 nan 8.290 nan 0.000 0.508 456 I N 0.546 120.991 120.570 -0.209 0.000 2.412 456 I HA 0.249 4.552 4.170 0.222 0.000 0.296 456 I C 0.392 176.430 176.117 -0.132 0.000 0.987 456 I CA -0.911 60.265 61.300 -0.207 0.000 1.180 456 I CB 1.461 39.264 38.000 -0.327 0.000 1.340 456 I HN 0.090 nan 8.210 nan 0.000 0.455 457 D N 5.044 125.390 120.400 -0.090 0.000 2.426 457 D HA -0.042 4.731 4.640 0.222 0.000 0.261 457 D C 1.140 177.393 176.300 -0.077 0.000 1.245 457 D CA 0.355 54.315 54.000 -0.067 0.000 0.917 457 D CB 1.347 42.121 40.800 -0.043 0.000 1.123 457 D HN 0.819 nan 8.370 nan 0.000 0.508 458 G N 4.376 113.128 108.800 -0.079 0.000 2.418 458 G HA2 -0.261 3.832 3.960 0.222 0.000 0.217 458 G HA3 -0.261 3.832 3.960 0.222 0.000 0.217 458 G C 1.527 176.382 174.900 -0.076 0.000 1.158 458 G CA 0.536 45.584 45.100 -0.086 0.000 0.771 458 G HN 0.503 nan 8.290 nan 0.000 0.545 459 K N 0.411 120.778 120.400 -0.056 0.000 2.186 459 K HA 0.285 4.738 4.320 0.222 0.000 0.202 459 K C 2.827 179.404 176.600 -0.039 0.000 1.052 459 K CA 0.654 56.914 56.287 -0.045 0.000 0.965 459 K CB -0.015 32.465 32.500 -0.032 0.000 0.746 459 K HN 0.246 nan 8.250 nan 0.000 0.457 460 A N 1.272 124.071 122.820 -0.036 0.000 1.929 460 A HA -0.108 4.345 4.320 0.222 0.000 0.216 460 A C 2.058 179.625 177.584 -0.030 0.000 1.176 460 A CA 0.947 52.970 52.037 -0.022 0.000 0.628 460 A CB -0.377 18.615 19.000 -0.013 0.000 0.816 460 A HN 0.216 nan 8.150 nan 0.000 0.444 461 L N -0.198 120.991 121.223 -0.057 0.000 2.093 461 L HA -0.088 4.385 4.340 0.222 0.000 0.208 461 L C 2.401 179.216 176.870 -0.093 0.000 1.085 461 L CA 2.699 57.492 54.840 -0.078 0.000 0.755 461 L CB -0.931 41.056 42.059 -0.120 0.000 0.904 461 L HN 0.350 nan 8.230 nan 0.000 0.435 462 T N -0.635 113.858 114.554 -0.101 0.000 2.746 462 T HA -0.146 4.337 4.350 0.222 0.000 0.267 462 T C 1.762 176.430 174.700 -0.054 0.000 1.039 462 T CA 1.434 63.471 62.100 -0.105 0.000 1.142 462 T CB -0.205 68.609 68.868 -0.089 0.000 0.866 462 T HN 0.348 nan 8.240 nan 0.000 0.444 463 E N 0.802 120.984 120.200 -0.030 0.000 2.110 463 E HA -0.091 4.392 4.350 0.222 0.000 0.193 463 E C 2.504 179.115 176.600 0.019 0.000 0.988 463 E CA 1.141 57.539 56.400 -0.003 0.000 0.804 463 E CB -0.488 29.213 29.700 0.001 0.000 0.745 463 E HN 0.421 nan 8.360 nan 0.000 0.458 464 T N 0.995 115.560 114.554 0.018 0.000 2.746 464 T HA -0.106 4.377 4.350 0.222 0.000 0.267 464 T C 2.099 176.843 174.700 0.074 0.000 1.039 464 T CA 1.233 63.363 62.100 0.050 0.000 1.142 464 T CB -0.142 68.745 68.868 0.031 0.000 0.866 464 T HN -0.025 nan 8.240 nan 0.000 0.444 465 V N 1.507 121.439 119.914 0.031 0.000 2.379 465 V HA -0.102 4.151 4.120 0.222 0.000 0.245 465 V C 2.855 179.017 176.094 0.114 0.000 1.044 465 V CA 1.506 63.851 62.300 0.074 0.000 1.036 465 V CB -1.196 30.616 31.823 -0.017 0.000 0.664 465 V HN 0.506 nan 8.190 nan 0.000 0.453 466 A N 0.378 123.232 122.820 0.058 0.000 1.892 466 A HA -0.318 4.135 4.320 0.222 0.000 0.218 466 A C 2.406 180.030 177.584 0.066 0.000 1.188 466 A CA 2.458 54.528 52.037 0.056 0.000 0.631 466 A CB -0.633 18.384 19.000 0.028 0.000 0.822 466 A HN 0.510 nan 8.150 nan 0.000 0.447 467 R N -2.164 118.380 120.500 0.074 0.000 2.081 467 R HA -0.195 4.278 4.340 0.222 0.000 0.235 467 R C 2.108 178.466 176.300 0.097 0.000 1.131 467 R CA 1.935 58.078 56.100 0.073 0.000 0.960 467 R CB -0.530 29.818 30.300 0.080 0.000 0.856 467 R HN 0.611 nan 8.270 nan 0.000 0.436 468 Y N 1.575 121.897 120.300 0.036 0.000 2.224 468 Y HA -0.162 4.524 4.550 0.227 0.000 0.289 468 Y C 1.638 177.562 175.900 0.041 0.000 1.146 468 Y CA 1.883 60.009 58.100 0.044 0.000 1.182 468 Y CB -0.204 38.286 38.460 0.050 0.000 0.983 468 Y HN 0.175 nan 8.280 nan 0.000 0.524 469 N N -0.422 118.292 118.700 0.023 0.000 2.309 469 N HA -0.137 4.736 4.740 0.222 0.000 0.182 469 N C 1.923 177.382 175.510 -0.085 0.000 1.018 469 N CA 1.400 54.427 53.050 -0.038 0.000 0.876 469 N CB -0.372 38.160 38.487 0.074 0.000 0.972 469 N HN 0.296 nan 8.380 nan 0.000 0.434 470 S N 0.786 116.454 115.700 -0.055 0.000 2.383 470 S HA 0.066 4.670 4.470 0.222 0.000 0.227 470 S C 2.020 176.564 174.600 -0.093 0.000 1.026 470 S CA 0.551 58.720 58.200 -0.052 0.000 0.981 470 S CB -0.111 63.075 63.200 -0.024 0.000 0.818 470 S HN 0.256 nan 8.310 nan 0.000 0.472 471 L N 0.967 122.104 121.223 -0.143 0.000 2.093 471 L HA -0.056 4.417 4.340 0.222 0.000 0.208 471 L C 2.312 179.051 176.870 -0.217 0.000 1.085 471 L CA 0.703 55.445 54.840 -0.164 0.000 0.755 471 L CB -0.804 41.160 42.059 -0.159 0.000 0.904 471 L HN 0.178 nan 8.230 nan 0.000 0.435 472 V N -0.893 118.818 119.914 -0.338 0.000 2.287 472 V HA -0.319 3.934 4.120 0.222 0.000 0.248 472 V C 2.715 178.732 176.094 -0.129 0.000 1.053 472 V CA 2.078 64.219 62.300 -0.265 0.000 1.027 472 V CB -0.474 31.179 31.823 -0.283 0.000 0.646 472 V HN 0.405 nan 8.190 nan 0.000 0.447 473 S N 0.467 116.105 115.700 -0.105 0.000 2.359 473 S HA -0.239 4.364 4.470 0.222 0.000 0.223 473 S C 2.201 176.772 174.600 -0.049 0.000 1.039 473 S CA 2.303 60.469 58.200 -0.058 0.000 1.042 473 S CB -0.389 62.785 63.200 -0.043 0.000 0.915 473 S HN 0.831 nan 8.310 nan 0.000 0.439 474 S N -0.542 115.124 115.700 -0.056 0.000 2.527 474 S HA 0.296 4.899 4.470 0.222 0.000 0.222 474 S C 1.489 176.063 174.600 -0.043 0.000 0.985 474 S CA 1.097 59.272 58.200 -0.042 0.000 0.921 474 S CB -0.085 63.091 63.200 -0.039 0.000 0.772 474 S HN 1.230 nan 8.310 nan 0.000 0.529 475 G N 0.307 109.074 108.800 -0.056 0.000 2.157 475 G HA2 -0.233 3.860 3.960 0.222 0.000 0.248 475 G HA3 -0.233 3.860 3.960 0.222 0.000 0.248 475 G C -0.154 174.722 174.900 -0.040 0.000 0.979 475 G CA 0.303 45.376 45.100 -0.046 0.000 0.650 475 G HN 0.858 nan 8.290 nan 0.000 0.529 476 K N 0.623 120.995 120.400 -0.047 0.000 2.565 476 K HA 0.529 4.982 4.320 0.222 0.000 0.249 476 K C -1.502 175.078 176.600 -0.033 0.000 0.958 476 K CA -0.839 55.429 56.287 -0.032 0.000 0.806 476 K CB 1.515 34.000 32.500 -0.025 0.000 1.194 476 K HN -0.013 nan 8.250 nan 0.000 0.434 477 D N 3.111 123.505 120.400 -0.010 0.000 2.422 477 D HA 0.075 4.849 4.640 0.222 0.000 0.227 477 D C 0.348 176.647 176.300 -0.002 0.000 1.190 477 D CA -0.105 53.905 54.000 0.016 0.000 0.905 477 D CB 0.914 41.766 40.800 0.086 0.000 1.034 477 D HN 0.636 nan 8.370 nan 0.000 0.507 478 T N -0.101 114.437 114.554 -0.028 0.000 3.100 478 T HA -0.000 4.483 4.350 0.222 0.000 0.253 478 T C 0.956 175.583 174.700 -0.121 0.000 1.118 478 T CA 0.106 62.171 62.100 -0.058 0.000 1.058 478 T CB 0.282 69.118 68.868 -0.053 0.000 0.953 478 T HN 0.122 nan 8.240 nan 0.000 0.515 479 D N 0.949 121.259 120.400 -0.150 0.000 2.144 479 D HA 0.152 4.925 4.640 0.222 0.000 0.207 479 D C 0.837 176.666 176.300 -0.784 0.000 0.970 479 D CA 0.900 54.648 54.000 -0.421 0.000 0.853 479 D CB -0.073 40.567 40.800 -0.267 0.000 1.007 479 D HN 0.525 nan 8.370 nan 0.000 0.469 480 F N -0.158 119.806 119.950 0.022 0.000 2.798 480 F HA 0.223 4.888 4.527 0.231 0.000 0.328 480 F C 0.056 175.859 175.800 0.006 0.000 1.098 480 F CA -0.259 57.746 58.000 0.009 0.000 1.172 480 F CB 0.516 39.509 39.000 -0.012 0.000 1.072 480 F HN -0.271 nan 8.300 nan 0.000 0.555 481 E N 0.848 121.105 120.200 0.094 0.000 2.513 481 E HA -0.281 4.202 4.350 0.222 0.000 0.257 481 E C 0.504 177.151 176.600 0.078 0.000 1.098 481 E CA 0.131 56.569 56.400 0.064 0.000 0.752 481 E CB -1.089 28.634 29.700 0.037 0.000 1.324 481 E HN 0.436 nan 8.360 nan 0.000 0.403 482 R N 1.733 122.298 120.500 0.108 0.000 2.458 482 R HA 0.045 4.518 4.340 0.222 0.000 0.303 482 R C -1.308 175.027 176.300 0.058 0.000 1.013 482 R CA -0.757 55.394 56.100 0.085 0.000 1.026 482 R CB 0.603 30.977 30.300 0.124 0.000 0.948 482 R HN -0.069 nan 8.270 nan 0.000 0.417 483 P HA -0.045 nan 4.420 nan 0.000 0.236 483 P C -0.744 176.568 177.300 0.020 0.000 1.177 483 P CA 0.649 63.762 63.100 0.022 0.000 0.773 483 P CB 0.237 31.944 31.700 0.012 0.000 0.878 484 N N 0.717 119.436 118.700 0.031 0.000 2.410 484 N HA 0.265 5.138 4.740 0.222 0.000 0.287 484 N C -1.369 174.172 175.510 0.052 0.000 1.044 484 N CA -0.428 52.639 53.050 0.029 0.000 0.881 484 N CB 1.442 39.942 38.487 0.022 0.000 1.405 484 N HN -0.114 nan 8.380 nan 0.000 0.490 485 L N 5.719 126.965 121.223 0.039 0.000 2.433 485 L HA 0.423 4.896 4.340 0.222 0.000 0.256 485 L C -1.413 175.479 176.870 0.037 0.000 1.063 485 L CA -1.147 53.722 54.840 0.048 0.000 0.922 485 L CB 1.741 43.782 42.059 -0.030 0.000 1.238 485 L HN 0.430 nan 8.230 nan 0.000 0.466 486 P HA 0.096 nan 4.420 nan 0.000 0.228 486 P C 0.155 177.486 177.300 0.052 0.000 1.166 486 P CA 0.443 63.571 63.100 0.046 0.000 0.812 486 P CB 0.741 32.467 31.700 0.042 0.000 0.857 487 R N -0.753 119.799 120.500 0.087 0.000 2.668 487 R HA 0.674 5.147 4.340 0.222 0.000 0.272 487 R C -0.996 175.384 176.300 0.134 0.000 1.019 487 R CA -0.778 55.378 56.100 0.093 0.000 0.894 487 R CB 2.182 32.544 30.300 0.102 0.000 1.228 487 R HN -0.090 nan 8.270 nan 0.000 0.460 488 A N 2.760 125.644 122.820 0.106 0.000 2.340 488 A HA 0.450 4.903 4.320 0.222 0.000 0.268 488 A C -0.097 177.600 177.584 0.188 0.000 1.100 488 A CA -0.493 51.623 52.037 0.131 0.000 0.803 488 A CB 0.311 19.357 19.000 0.077 0.000 1.043 488 A HN 0.612 nan 8.150 nan 0.000 0.488 489 L N 2.990 124.367 121.223 0.256 0.000 2.328 489 L HA 0.293 4.766 4.340 0.222 0.000 0.280 489 L C 0.626 177.667 176.870 0.286 0.000 1.111 489 L CA 0.053 55.061 54.840 0.281 0.000 0.909 489 L CB -0.640 41.611 42.059 0.320 0.000 1.277 489 L HN 1.014 nan 8.230 nan 0.000 0.433 490 N N 1.072 119.880 118.700 0.180 0.000 2.228 490 N HA 0.046 4.919 4.740 0.222 0.000 0.237 490 N C -0.395 175.133 175.510 0.031 0.000 1.382 490 N CA -0.464 52.671 53.050 0.141 0.000 0.787 490 N CB 0.763 39.326 38.487 0.126 0.000 1.320 490 N HN 0.477 nan 8.380 nan 0.000 0.507 491 E N 1.306 121.492 120.200 -0.024 0.000 2.191 491 E HA 0.463 4.946 4.350 0.222 0.000 0.263 491 E C 0.713 177.241 176.600 -0.119 0.000 0.881 491 E CA 0.007 56.382 56.400 -0.041 0.000 0.757 491 E CB 1.352 31.057 29.700 0.009 0.000 1.147 491 E HN 0.355 nan 8.360 nan 0.000 0.414 492 G N 4.418 113.141 108.800 -0.129 0.000 2.547 492 G HA2 -0.307 3.786 3.960 0.222 0.000 0.271 492 G HA3 -0.307 3.786 3.960 0.222 0.000 0.271 492 G C -0.119 174.581 174.900 -0.334 0.000 1.209 492 G CA -0.056 44.955 45.100 -0.149 0.000 0.959 492 G HN 0.642 nan 8.290 nan 0.000 0.563 493 N N -0.228 118.299 118.700 -0.288 0.000 2.408 493 N HA 0.587 5.460 4.740 0.222 0.000 0.260 493 N C -0.453 174.669 175.510 -0.647 0.000 1.242 493 N CA 0.093 52.882 53.050 -0.435 0.000 0.959 493 N CB 0.289 38.560 38.487 -0.359 0.000 1.201 493 N HN 0.449 nan 8.380 nan 0.000 0.511 494 Y N -0.293 119.804 120.300 -0.338 0.000 2.496 494 Y HA 0.450 5.132 4.550 0.220 0.000 0.331 494 Y C -0.443 175.079 175.900 -0.630 0.000 1.140 494 Y CA -0.491 57.420 58.100 -0.314 0.000 1.166 494 Y CB 1.011 39.359 38.460 -0.187 0.000 1.249 494 Y HN 0.363 nan 8.280 nan 0.000 0.479 495 Y N -0.048 120.086 120.300 -0.277 0.000 2.545 495 Y HA 0.787 5.469 4.550 0.221 0.000 0.348 495 Y C -0.465 175.179 175.900 -0.426 0.000 1.002 495 Y CA -1.383 56.446 58.100 -0.452 0.000 1.039 495 Y CB 2.167 40.083 38.460 -0.907 0.000 1.271 495 Y HN 0.623 nan 8.280 nan 0.000 0.467 496 A N 2.478 125.254 122.820 -0.073 0.000 2.422 496 A HA 0.856 5.309 4.320 0.222 0.000 0.302 496 A C -1.563 176.106 177.584 0.141 0.000 1.041 496 A CA -0.609 51.448 52.037 0.032 0.000 0.708 496 A CB 0.901 19.925 19.000 0.041 0.000 1.257 496 A HN 0.694 nan 8.150 nan 0.000 0.414 497 I N 1.757 122.444 120.570 0.194 0.000 2.439 497 I HA 0.256 4.559 4.170 0.222 0.000 0.283 497 I C 0.119 176.258 176.117 0.035 0.000 1.023 497 I CA -0.261 61.114 61.300 0.126 0.000 1.100 497 I CB 1.845 39.900 38.000 0.090 0.000 1.238 497 I HN 0.810 nan 8.210 nan 0.000 0.445 498 E N 6.552 126.704 120.200 -0.080 0.000 2.299 498 E HA 0.324 4.807 4.350 0.222 0.000 0.272 498 E C -0.951 175.467 176.600 -0.304 0.000 1.043 498 E CA -0.263 55.853 56.400 -0.475 0.000 0.895 498 E CB 0.985 30.389 29.700 -0.493 0.000 1.011 498 E HN 0.481 nan 8.360 nan 0.000 0.432 499 V N 1.098 120.833 119.914 -0.298 0.000 2.962 499 V HA 0.815 5.068 4.120 0.222 0.000 0.313 499 V C -0.328 175.676 176.094 -0.150 0.000 1.099 499 V CA -0.671 61.527 62.300 -0.171 0.000 0.971 499 V CB 1.935 33.698 31.823 -0.099 0.000 1.028 499 V HN 0.637 nan 8.190 nan 0.000 0.430 500 T N 2.418 116.907 114.554 -0.107 0.000 2.821 500 T HA 0.687 5.170 4.350 0.222 0.000 0.306 500 T C -3.166 171.515 174.700 -0.032 0.000 1.313 500 T CA -1.220 60.826 62.100 -0.090 0.000 1.012 500 T CB 2.435 71.212 68.868 -0.152 0.000 1.298 500 T HN 0.734 nan 8.240 nan 0.000 0.502 501 P HA 0.544 nan 4.420 nan 0.000 0.275 501 P C -0.730 176.684 177.300 0.189 0.000 1.228 501 P CA -0.032 63.159 63.100 0.151 0.000 0.786 501 P CB 0.901 32.758 31.700 0.261 0.000 0.927 502 G N 0.275 109.222 108.800 0.244 0.000 2.694 502 G HA2 0.506 4.599 3.960 0.222 0.000 0.290 502 G HA3 0.506 4.599 3.960 0.222 0.000 0.290 502 G C -1.265 173.797 174.900 0.270 0.000 1.386 502 G CA -0.692 44.563 45.100 0.258 0.000 0.872 502 G HN 0.307 nan 8.290 nan 0.000 0.475 503 V N 0.480 120.526 119.914 0.220 0.000 2.508 503 V HA 0.288 4.541 4.120 0.222 0.000 0.281 503 V C 0.738 176.927 176.094 0.160 0.000 1.041 503 V CA 0.390 62.784 62.300 0.157 0.000 1.016 503 V CB 1.017 32.893 31.823 0.088 0.000 0.984 503 V HN 0.989 nan 8.190 nan 0.000 0.478 504 H N 2.634 121.714 119.070 0.016 0.000 2.916 504 H HA 0.321 5.042 4.556 0.275 0.000 0.229 504 H C 0.135 175.382 175.328 -0.135 0.000 0.917 504 H CA 0.603 56.596 56.048 -0.091 0.000 1.048 504 H CB 0.619 30.282 29.762 -0.165 0.000 1.417 504 H HN 0.792 nan 8.280 nan 0.000 0.445 505 H N -0.436 118.468 119.070 -0.277 0.000 3.046 505 H HA 0.453 5.137 4.556 0.214 0.000 0.363 505 H C -1.348 173.853 175.328 -0.212 0.000 1.203 505 H CA -0.212 55.625 56.048 -0.351 0.000 1.169 505 H CB 1.478 30.953 29.762 -0.478 0.000 1.851 505 H HN 0.206 nan 8.280 nan 0.000 0.546 506 T N 3.260 117.490 114.554 -0.540 0.000 2.788 506 T HA 0.217 4.701 4.350 0.222 0.000 0.296 506 T C 0.769 175.400 174.700 -0.115 0.000 1.009 506 T CA -0.881 60.980 62.100 -0.398 0.000 0.949 506 T CB 0.909 69.198 68.868 -0.964 0.000 0.946 506 T HN 0.507 nan 8.240 nan 0.000 0.453 507 M N 2.572 122.276 119.600 0.174 0.000 2.476 507 M HA 0.231 4.844 4.480 0.222 0.000 0.262 507 M C 1.535 177.960 176.300 0.210 0.000 1.079 507 M CA 0.555 56.026 55.300 0.284 0.000 1.104 507 M CB -0.338 32.442 32.600 0.300 0.000 1.409 507 M HN 0.862 nan 8.290 nan 0.000 0.467 508 G N -1.159 107.757 108.800 0.192 0.000 2.557 508 G HA2 0.623 4.716 3.960 0.222 0.000 0.292 508 G HA3 0.623 4.716 3.960 0.222 0.000 0.292 508 G C 0.025 175.013 174.900 0.147 0.000 1.237 508 G CA -0.112 45.094 45.100 0.176 0.000 0.978 508 G HN 0.499 nan 8.290 nan 0.000 0.498 509 G N -2.302 106.561 108.800 0.104 0.000 2.367 509 G HA2 0.419 4.512 3.960 0.222 0.000 0.272 509 G HA3 0.419 4.512 3.960 0.222 0.000 0.272 509 G C -0.859 174.057 174.900 0.026 0.000 1.271 509 G CA 0.091 45.236 45.100 0.076 0.000 0.893 509 G HN 1.410 nan 8.290 nan 0.000 0.485 510 V N 2.092 122.010 119.914 0.006 0.000 2.655 510 V HA 0.436 4.689 4.120 0.222 0.000 0.300 510 V C 0.997 177.077 176.094 -0.024 0.000 1.044 510 V CA 0.003 62.295 62.300 -0.013 0.000 1.095 510 V CB 0.570 32.383 31.823 -0.017 0.000 0.952 510 V HN 0.594 nan 8.190 nan 0.000 0.485 511 M N 8.091 127.676 119.600 -0.025 0.000 2.227 511 M HA 0.345 4.958 4.480 0.222 0.000 0.349 511 M C -0.255 176.022 176.300 -0.037 0.000 1.443 511 M CA 0.440 55.723 55.300 -0.029 0.000 1.110 511 M CB 0.217 32.804 32.600 -0.022 0.000 1.773 511 M HN 0.653 nan 8.290 nan 0.000 0.463 512 I N -0.271 120.274 120.570 -0.043 0.000 3.002 512 I HA 0.693 4.996 4.170 0.222 0.000 0.310 512 I C -0.692 175.422 176.117 -0.005 0.000 1.087 512 I CA -1.137 60.145 61.300 -0.029 0.000 1.017 512 I CB 1.927 39.911 38.000 -0.027 0.000 1.226 512 I HN 0.514 nan 8.210 nan 0.000 0.443 513 D N 0.183 120.597 120.400 0.023 0.000 2.564 513 D HA 0.222 4.995 4.640 0.222 0.000 0.273 513 D C 1.002 177.365 176.300 0.106 0.000 1.192 513 D CA -0.050 53.978 54.000 0.047 0.000 1.080 513 D CB 0.343 41.163 40.800 0.033 0.000 1.160 513 D HN 0.753 nan 8.370 nan 0.000 0.607 514 T N -3.486 111.132 114.554 0.108 0.000 3.113 514 T HA -0.001 4.482 4.350 0.222 0.000 0.263 514 T C 0.937 175.702 174.700 0.109 0.000 1.143 514 T CA 0.511 62.688 62.100 0.129 0.000 1.090 514 T CB -0.326 68.592 68.868 0.084 0.000 0.922 514 T HN 0.370 nan 8.240 nan 0.000 0.521 515 K N 0.794 121.266 120.400 0.120 0.000 2.399 515 K HA 0.597 5.050 4.320 0.222 0.000 0.204 515 K C 1.002 177.735 176.600 0.221 0.000 1.023 515 K CA 0.233 56.603 56.287 0.137 0.000 1.127 515 K CB 0.420 33.004 32.500 0.140 0.000 0.856 515 K HN 0.339 nan 8.250 nan 0.000 0.514 516 A N 1.528 124.487 122.820 0.230 0.000 2.887 516 A HA -0.217 4.236 4.320 0.222 0.000 0.257 516 A C -0.276 177.441 177.584 0.223 0.000 1.372 516 A CA 0.922 53.119 52.037 0.266 0.000 0.879 516 A CB -1.925 17.268 19.000 0.321 0.000 1.082 516 A HN 0.506 nan 8.150 nan 0.000 0.703 517 E N -0.045 120.196 120.200 0.068 0.000 2.316 517 E HA 0.406 4.889 4.350 0.222 0.000 0.275 517 E C 0.194 176.701 176.600 -0.154 0.000 1.029 517 E CA -0.394 55.872 56.400 -0.223 0.000 0.871 517 E CB 1.299 30.877 29.700 -0.204 0.000 1.022 517 E HN 0.317 nan 8.360 nan 0.000 0.418 518 V N 4.623 124.414 119.914 -0.204 0.000 2.715 518 V HA 0.109 4.362 4.120 0.222 0.000 0.299 518 V C 0.316 176.343 176.094 -0.112 0.000 1.054 518 V CA 0.366 62.593 62.300 -0.122 0.000 1.077 518 V CB 0.710 32.468 31.823 -0.110 0.000 0.972 518 V HN 0.666 nan 8.190 nan 0.000 0.484 519 M N 3.999 123.557 119.600 -0.071 0.000 2.664 519 M HA 0.453 5.066 4.480 0.222 0.000 0.314 519 M C -0.126 176.147 176.300 -0.045 0.000 1.200 519 M CA -0.727 54.540 55.300 -0.056 0.000 0.916 519 M CB 2.060 34.637 32.600 -0.038 0.000 1.717 519 M HN 0.846 nan 8.290 nan 0.000 0.470 520 N N 0.881 119.558 118.700 -0.039 0.000 2.495 520 N HA 0.483 5.356 4.740 0.222 0.000 0.294 520 N C 0.419 175.915 175.510 -0.024 0.000 1.276 520 N CA -0.376 52.655 53.050 -0.032 0.000 0.973 520 N CB 0.114 38.583 38.487 -0.030 0.000 1.143 520 N HN 0.669 nan 8.380 nan 0.000 0.589 521 A N -0.811 121.996 122.820 -0.022 0.000 2.066 521 A HA -0.054 4.399 4.320 0.222 0.000 0.218 521 A C 1.385 178.961 177.584 -0.013 0.000 1.157 521 A CA 0.951 52.978 52.037 -0.017 0.000 0.670 521 A CB -0.607 18.382 19.000 -0.017 0.000 0.804 521 A HN 0.689 nan 8.150 nan 0.000 0.453 522 K N -0.134 120.258 120.400 -0.014 0.000 2.476 522 K HA 0.060 4.513 4.320 0.222 0.000 0.196 522 K C -0.288 176.306 176.600 -0.009 0.000 1.025 522 K CA -0.091 56.190 56.287 -0.010 0.000 1.138 522 K CB 0.236 32.730 32.500 -0.010 0.000 0.860 522 K HN 0.155 nan 8.250 nan 0.000 0.515 523 K N 0.630 121.023 120.400 -0.012 0.000 3.129 523 K HA -0.201 4.253 4.320 0.222 0.000 0.273 523 K C -0.860 175.732 176.600 -0.014 0.000 1.123 523 K CA 0.956 57.236 56.287 -0.011 0.000 0.800 523 K CB -2.146 30.352 32.500 -0.005 0.000 1.238 523 K HN 0.481 nan 8.250 nan 0.000 0.492 524 Q N -0.045 119.744 119.800 -0.019 0.000 2.230 524 Q HA 0.453 4.926 4.340 0.222 0.000 0.253 524 Q C 0.251 176.230 176.000 -0.035 0.000 0.919 524 Q CA -0.820 54.970 55.803 -0.021 0.000 0.908 524 Q CB 1.809 30.537 28.738 -0.017 0.000 1.245 524 Q HN -0.012 nan 8.270 nan 0.000 0.437 525 V N 3.154 123.044 119.914 -0.040 0.000 2.655 525 V HA 0.003 4.256 4.120 0.222 0.000 0.300 525 V C 0.068 176.111 176.094 -0.085 0.000 1.044 525 V CA 0.011 62.268 62.300 -0.072 0.000 1.095 525 V CB 0.379 32.161 31.823 -0.070 0.000 0.952 525 V HN 0.611 nan 8.190 nan 0.000 0.485 526 I N 7.026 127.521 120.570 -0.124 0.000 2.291 526 I HA 0.510 4.813 4.170 0.222 0.000 0.290 526 I C -2.458 173.556 176.117 -0.172 0.000 1.050 526 I CA -2.432 58.801 61.300 -0.112 0.000 1.245 526 I CB 1.211 39.158 38.000 -0.088 0.000 1.405 526 I HN 0.376 nan 8.210 nan 0.000 0.478 527 P HA 0.243 nan 4.420 nan 0.000 0.263 527 P C 0.864 178.024 177.300 -0.234 0.000 1.195 527 P CA 0.775 63.796 63.100 -0.132 0.000 0.762 527 P CB 0.633 32.386 31.700 0.088 0.000 0.799 528 G N 2.488 110.879 108.800 -0.681 0.000 2.199 528 G HA2 -0.226 3.867 3.960 0.222 0.000 0.254 528 G HA3 -0.226 3.867 3.960 0.222 0.000 0.254 528 G C -0.187 174.519 174.900 -0.325 0.000 0.982 528 G CA -0.396 44.350 45.100 -0.591 0.000 0.632 528 G HN 0.557 nan 8.290 nan 0.000 0.529 529 L N 0.944 121.904 121.223 -0.438 0.000 2.272 529 L HA 0.713 5.186 4.340 0.222 0.000 0.289 529 L C -0.360 176.203 176.870 -0.512 0.000 1.032 529 L CA -0.944 53.724 54.840 -0.287 0.000 0.810 529 L CB 0.813 42.762 42.059 -0.183 0.000 1.205 529 L HN 0.170 nan 8.230 nan 0.000 0.422 530 Y N 2.081 122.341 120.300 -0.066 0.000 2.562 530 Y HA 0.717 5.400 4.550 0.221 0.000 0.343 530 Y C 0.611 176.501 175.900 -0.016 0.000 1.025 530 Y CA -0.768 57.308 58.100 -0.039 0.000 1.082 530 Y CB 2.239 40.681 38.460 -0.029 0.000 1.264 530 Y HN 0.521 nan 8.280 nan 0.000 0.478 531 G N 0.142 109.028 108.800 0.144 0.000 2.662 531 G HA2 0.733 4.827 3.960 0.222 0.000 0.302 531 G HA3 0.733 4.827 3.960 0.222 0.000 0.302 531 G C -1.862 173.091 174.900 0.088 0.000 1.389 531 G CA -0.881 44.266 45.100 0.079 0.000 0.998 531 G HN 0.815 nan 8.290 nan 0.000 0.502 532 A N 0.719 123.583 122.820 0.073 0.000 2.488 532 A HA 1.030 5.483 4.320 0.222 0.000 0.295 532 A C 0.410 178.035 177.584 0.068 0.000 1.045 532 A CA 0.476 52.569 52.037 0.094 0.000 0.703 532 A CB 1.217 20.308 19.000 0.152 0.000 1.271 532 A HN 2.696 nan 8.150 nan 0.000 0.400 533 G N 1.135 109.962 108.800 0.044 0.000 2.482 533 G HA2 -0.128 3.966 3.960 0.222 0.000 0.214 533 G HA3 -0.128 3.966 3.960 0.222 0.000 0.214 533 G C 0.705 175.629 174.900 0.039 0.000 1.271 533 G CA 0.553 45.695 45.100 0.070 0.000 0.944 533 G HN 1.314 nan 8.290 nan 0.000 0.568 534 E N -0.514 119.710 120.200 0.039 0.000 2.409 534 E HA 0.074 4.557 4.350 0.222 0.000 0.198 534 E C 2.356 178.924 176.600 -0.054 0.000 1.024 534 E CA 1.303 57.679 56.400 -0.040 0.000 0.861 534 E CB -0.037 29.545 29.700 -0.196 0.000 0.788 534 E HN 0.640 nan 8.360 nan 0.000 0.521 535 V N 1.203 121.108 119.914 -0.014 0.000 2.759 535 V HA -0.099 4.154 4.120 0.222 0.000 0.256 535 V C 1.120 177.217 176.094 0.004 0.000 1.080 535 V CA 1.578 63.882 62.300 0.006 0.000 1.101 535 V CB -0.380 31.451 31.823 0.014 0.000 0.698 535 V HN 0.463 nan 8.190 nan 0.000 0.477 536 T N -1.289 113.251 114.554 -0.023 0.000 2.899 536 T HA 0.616 5.099 4.350 0.222 0.000 0.284 536 T C 0.150 174.833 174.700 -0.029 0.000 1.004 536 T CA 0.022 62.091 62.100 -0.051 0.000 1.043 536 T CB 1.520 70.302 68.868 -0.144 0.000 1.013 536 T HN 0.431 nan 8.240 nan 0.000 0.518 537 G N -1.680 107.102 108.800 -0.030 0.000 2.473 537 G HA2 0.606 4.699 3.960 0.222 0.000 0.321 537 G HA3 0.606 4.699 3.960 0.222 0.000 0.321 537 G C 0.663 175.535 174.900 -0.048 0.000 1.200 537 G CA -0.476 44.627 45.100 0.005 0.000 0.963 537 G HN 1.765 nan 8.290 nan 0.000 0.483 538 G N -1.285 107.494 108.800 -0.035 0.000 2.238 538 G HA2 -0.247 3.846 3.960 0.222 0.000 0.217 538 G HA3 -0.247 3.846 3.960 0.222 0.000 0.217 538 G C 1.220 176.035 174.900 -0.142 0.000 0.996 538 G CA 0.740 45.800 45.100 -0.066 0.000 0.632 538 G HN 1.192 nan 8.290 nan 0.000 0.503 539 V N 0.133 119.887 119.914 -0.267 0.000 2.407 539 V HA 0.042 4.296 4.120 0.222 0.000 0.245 539 V C 1.940 177.750 176.094 -0.473 0.000 1.041 539 V CA 2.525 64.550 62.300 -0.459 0.000 1.040 539 V CB -0.474 30.864 31.823 -0.808 0.000 0.671 539 V HN 0.602 nan 8.190 nan 0.000 0.455 540 H N -0.860 118.194 119.070 -0.027 0.000 2.652 540 H HA 0.473 5.166 4.556 0.229 0.000 0.274 540 H C 1.546 176.825 175.328 -0.080 0.000 1.021 540 H CA 0.322 56.350 56.048 -0.033 0.000 1.187 540 H CB 0.521 30.298 29.762 0.024 0.000 1.505 540 H HN 0.483 nan 8.280 nan 0.000 0.530 541 G N 1.413 110.200 108.800 -0.022 0.000 2.596 541 G HA2 -0.445 3.648 3.960 0.222 0.000 0.295 541 G HA3 -0.445 3.648 3.960 0.222 0.000 0.295 541 G C 1.376 176.072 174.900 -0.340 0.000 1.240 541 G CA 0.588 45.593 45.100 -0.157 0.000 0.985 541 G HN 0.507 nan 8.290 nan 0.000 0.555 542 A N -0.022 122.443 122.820 -0.591 0.000 2.119 542 A HA 0.441 4.894 4.320 0.222 0.000 0.216 542 A C 1.035 178.427 177.584 -0.320 0.000 1.152 542 A CA 2.032 53.538 52.037 -0.886 0.000 0.708 542 A CB -0.243 18.304 19.000 -0.756 0.000 0.805 542 A HN 1.778 nan 8.150 nan 0.000 0.460 543 N N -1.209 117.372 118.700 -0.197 0.000 2.537 543 N HA 0.263 5.136 4.740 0.222 0.000 0.281 543 N C -0.975 174.464 175.510 -0.120 0.000 1.097 543 N CA -0.491 52.460 53.050 -0.164 0.000 0.964 543 N CB 1.013 39.378 38.487 -0.203 0.000 1.588 543 N HN 0.232 nan 8.380 nan 0.000 0.511 544 R N 3.659 124.106 120.500 -0.090 0.000 2.441 544 R HA 0.444 4.917 4.340 0.222 0.000 0.284 544 R C -0.482 175.769 176.300 -0.081 0.000 1.070 544 R CA -0.439 55.617 56.100 -0.073 0.000 1.047 544 R CB 0.583 30.778 30.300 -0.176 0.000 1.016 544 R HN 0.551 nan 8.270 nan 0.000 0.477 545 L N 2.567 123.762 121.223 -0.048 0.000 2.395 545 L HA 0.298 4.772 4.340 0.222 0.000 0.269 545 L C 1.033 177.916 176.870 0.022 0.000 1.133 545 L CA -0.520 54.304 54.840 -0.028 0.000 0.812 545 L CB 1.136 43.190 42.059 -0.008 0.000 1.125 545 L HN 0.817 nan 8.230 nan 0.000 0.452 546 G N 0.389 109.218 108.800 0.049 0.000 2.340 546 G HA2 0.356 4.450 3.960 0.222 0.000 0.245 546 G HA3 0.356 4.450 3.960 0.222 0.000 0.245 546 G C 0.923 175.858 174.900 0.059 0.000 1.294 546 G CA 0.480 45.630 45.100 0.084 0.000 0.896 546 G HN 1.041 nan 8.290 nan 0.000 0.522 547 G N 2.431 111.268 108.800 0.061 0.000 2.241 547 G HA2 -0.312 3.781 3.960 0.222 0.000 0.244 547 G HA3 -0.312 3.781 3.960 0.222 0.000 0.244 547 G C 1.242 176.186 174.900 0.073 0.000 0.998 547 G CA 0.603 45.747 45.100 0.074 0.000 0.621 547 G HN 0.656 nan 8.290 nan 0.000 0.519 548 N N 0.835 119.559 118.700 0.041 0.000 2.457 548 N HA 0.310 5.183 4.740 0.222 0.000 0.180 548 N C 2.345 177.912 175.510 0.096 0.000 1.050 548 N CA 1.546 54.649 53.050 0.087 0.000 0.906 548 N CB -0.280 38.273 38.487 0.110 0.000 0.968 548 N HN 0.727 nan 8.380 nan 0.000 0.445 549 A N 0.544 123.337 122.820 -0.046 0.000 1.930 549 A HA 0.021 4.475 4.320 0.222 0.000 0.215 549 A C 1.943 179.602 177.584 0.124 0.000 1.176 549 A CA 0.588 52.634 52.037 0.015 0.000 0.632 549 A CB -0.203 18.724 19.000 -0.121 0.000 0.819 549 A HN 0.084 nan 8.150 nan 0.000 0.445 550 I N -0.071 120.560 120.570 0.103 0.000 2.315 550 I HA -0.149 4.154 4.170 0.222 0.000 0.248 550 I C 2.704 178.911 176.117 0.150 0.000 1.117 550 I CA 1.765 63.140 61.300 0.125 0.000 1.404 550 I CB -1.295 36.772 38.000 0.111 0.000 1.071 550 I HN 0.398 nan 8.210 nan 0.000 0.419 551 S N 0.773 116.564 115.700 0.151 0.000 2.359 551 S HA -0.254 4.349 4.470 0.222 0.000 0.224 551 S C 1.932 176.657 174.600 0.207 0.000 1.035 551 S CA 2.062 60.359 58.200 0.161 0.000 1.018 551 S CB -0.287 63.003 63.200 0.149 0.000 0.876 551 S HN 0.505 nan 8.310 nan 0.000 0.448 552 D N 1.697 122.259 120.400 0.270 0.000 2.106 552 D HA -0.167 4.606 4.640 0.222 0.000 0.191 552 D C 2.017 178.529 176.300 0.354 0.000 0.997 552 D CA 2.080 56.302 54.000 0.371 0.000 0.834 552 D CB -0.718 40.311 40.800 0.382 0.000 0.956 552 D HN 0.677 nan 8.370 nan 0.000 0.448 553 I N -1.879 118.846 120.570 0.257 0.000 2.361 553 I HA -0.180 4.124 4.170 0.222 0.000 0.251 553 I C 1.845 178.098 176.117 0.227 0.000 1.133 553 I CA 0.769 62.206 61.300 0.228 0.000 1.413 553 I CB -0.338 37.770 38.000 0.181 0.000 1.073 553 I HN -0.053 nan 8.210 nan 0.000 0.424 554 I N 1.842 122.542 120.570 0.217 0.000 2.233 554 I HA -0.161 4.142 4.170 0.222 0.000 0.243 554 I C 2.672 178.880 176.117 0.152 0.000 1.093 554 I CA 1.495 62.935 61.300 0.233 0.000 1.380 554 I CB -1.763 36.384 38.000 0.245 0.000 1.067 554 I HN 0.271 nan 8.210 nan 0.000 0.413 555 T N 1.322 115.936 114.554 0.100 0.000 2.643 555 T HA -0.158 4.326 4.350 0.222 0.000 0.264 555 T C 1.840 176.439 174.700 -0.168 0.000 1.045 555 T CA 1.680 63.733 62.100 -0.078 0.000 1.155 555 T CB -0.414 68.361 68.868 -0.155 0.000 0.863 555 T HN 0.103 nan 8.240 nan 0.000 0.420 556 F N 1.102 121.046 119.950 -0.010 0.000 2.259 556 F HA 0.129 4.789 4.527 0.222 0.000 0.298 556 F C 2.595 178.396 175.800 0.001 0.000 1.088 556 F CA 0.693 58.682 58.000 -0.020 0.000 1.358 556 F CB -0.786 38.212 39.000 -0.004 0.000 1.040 556 F HN 0.227 nan 8.300 nan 0.000 0.505 557 G N -0.083 108.831 108.800 0.189 0.000 2.421 557 G HA2 -0.273 3.820 3.960 0.222 0.000 0.216 557 G HA3 -0.273 3.820 3.960 0.222 0.000 0.216 557 G C 1.736 176.670 174.900 0.058 0.000 1.171 557 G CA 0.746 45.929 45.100 0.140 0.000 0.775 557 G HN 0.244 nan 8.290 nan 0.000 0.543 558 R N -0.169 120.317 120.500 -0.022 0.000 2.081 558 R HA 0.064 4.537 4.340 0.222 0.000 0.235 558 R C 2.417 178.594 176.300 -0.206 0.000 1.131 558 R CA 1.038 56.996 56.100 -0.236 0.000 0.960 558 R CB -0.402 29.497 30.300 -0.667 0.000 0.856 558 R HN 0.369 nan 8.270 nan 0.000 0.436 559 L N 0.450 121.576 121.223 -0.162 0.000 1.994 559 L HA -0.149 4.324 4.340 0.222 0.000 0.208 559 L C 2.401 179.213 176.870 -0.098 0.000 1.071 559 L CA 1.971 56.734 54.840 -0.129 0.000 0.745 559 L CB -0.829 41.140 42.059 -0.151 0.000 0.892 559 L HN 0.393 nan 8.230 nan 0.000 0.431 560 A N -0.088 122.699 122.820 -0.055 0.000 1.917 560 A HA -0.203 4.250 4.320 0.222 0.000 0.219 560 A C 2.288 179.719 177.584 -0.255 0.000 1.182 560 A CA 1.871 53.827 52.037 -0.134 0.000 0.633 560 A CB -1.376 17.620 19.000 -0.007 0.000 0.819 560 A HN 0.564 nan 8.150 nan 0.000 0.448 561 G N -0.674 108.046 108.800 -0.133 0.000 2.422 561 G HA2 -0.194 3.899 3.960 0.222 0.000 0.218 561 G HA3 -0.194 3.899 3.960 0.222 0.000 0.218 561 G C 1.440 176.270 174.900 -0.116 0.000 1.146 561 G CA 0.977 46.014 45.100 -0.105 0.000 0.769 561 G HN 0.678 nan 8.290 nan 0.000 0.547 562 E N 0.285 120.416 120.200 -0.114 0.000 2.047 562 E HA -0.091 4.392 4.350 0.222 0.000 0.191 562 E C 2.476 179.022 176.600 -0.091 0.000 0.987 562 E CA 0.861 57.209 56.400 -0.088 0.000 0.799 562 E CB -0.071 29.576 29.700 -0.089 0.000 0.752 562 E HN 0.340 nan 8.360 nan 0.000 0.449 563 E N 0.655 120.772 120.200 -0.138 0.000 2.110 563 E HA -0.166 4.317 4.350 0.222 0.000 0.193 563 E C 2.074 178.560 176.600 -0.190 0.000 0.988 563 E CA 0.960 57.292 56.400 -0.114 0.000 0.804 563 E CB -0.167 29.495 29.700 -0.063 0.000 0.745 563 E HN 0.216 nan 8.360 nan 0.000 0.458 564 A N 1.556 124.087 122.820 -0.482 0.000 1.902 564 A HA -0.066 4.387 4.320 0.222 0.000 0.217 564 A C 2.439 180.026 177.584 0.004 0.000 1.181 564 A CA 1.884 53.713 52.037 -0.347 0.000 0.623 564 A CB -0.516 18.249 19.000 -0.393 0.000 0.818 564 A HN 0.267 nan 8.150 nan 0.000 0.443 565 A N -0.153 122.652 122.820 -0.024 0.000 1.902 565 A HA -0.173 4.281 4.320 0.222 0.000 0.217 565 A C 2.122 179.740 177.584 0.057 0.000 1.181 565 A CA 1.911 53.964 52.037 0.027 0.000 0.623 565 A CB -0.408 18.596 19.000 0.008 0.000 0.818 565 A HN 0.552 nan 8.150 nan 0.000 0.443 566 K N -1.771 118.664 120.400 0.058 0.000 2.001 566 K HA -0.129 4.324 4.320 0.222 0.000 0.208 566 K C 2.001 178.669 176.600 0.113 0.000 1.048 566 K CA 1.604 57.934 56.287 0.071 0.000 0.932 566 K CB -0.441 32.099 32.500 0.066 0.000 0.715 566 K HN 0.587 nan 8.250 nan 0.000 0.437 567 Y N 0.946 121.277 120.300 0.053 0.000 2.151 567 Y HA -0.262 4.422 4.550 0.223 0.000 0.284 567 Y C 0.697 176.640 175.900 0.072 0.000 1.166 567 Y CA 1.290 59.444 58.100 0.090 0.000 1.163 567 Y CB 0.330 38.898 38.460 0.180 0.000 0.974 567 Y HN -0.014 nan 8.280 nan 0.000 0.511 568 S N 0.000 115.812 115.700 0.187 0.000 2.498 568 S HA 0.000 4.603 4.470 0.222 0.000 0.327 568 S CA 0.000 58.249 58.200 0.082 0.000 1.107 568 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517